6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide)

C89H101F3N24O7 — CID 158035721

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide)
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cn[nH]c2)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cn[nH]c2)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cnn(C3CCCCO3)c2)CC1
InChIInChI=1S/C33H39FN8O3.2C28H31FN8O2/c1-33(2,44)30(34)19-37-32(43)26-18-36-28(29-11-10-25-13-21(15-35)16-39-42(25)29)14-27(26)40-24-8-6-22(7-9-24)23-17-38-41(20-23)31-5-3-4-12-45-31;2*1-28(2,39)26(29)16-32-27(38)22-15-31-24(25-8-7-21-9-17(11-30)12-35-37(21)25)10-23(22)36-20-5-3-18(4-6-20)19-13-33-34-14-19/h10-11,13-14,16-18,20,22,24,30-31,44H,3-9,12,19H2,1-2H3,(H,36,40)(H,37,43);2*7-10,12-15,18,20,26,39H,3-6,16H2,1-2H3,(H,31,36)(H,32,38)(H,33,34)/t22?,24?,30-,31?;2*18?,20?,26-/m111/s1
InChIKeyFHSKKMNKWXYTEQ-NSHYHOPTSA-N
MW1675.94 g/mol
LogP13.08
Rot. Bonds25

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide)

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide) (PubChem CID 158035721) has the molecular formula C89H101F3N24O7 and a molecular weight of 1675.94 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide).

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide)
PubChem CID158035721
Molecular FormulaC89H101F3N24O7
Molecular Weight1675.94 g/mol
Exact Mass1674.82
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide)
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cn[nH]c2)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cn[nH]c2)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cnn(C3CCCCO3)c2)CC1
InChIInChI=1S/C33H39FN8O3.2C28H31FN8O2/c1-33(2,44)30(34)19-37-32(43)26-18-36-28(29-11-10-25-13-21(15-35)16-39-42(25)29)14-27(26)40-24-8-6-22(7-9-24)23-17-38-41(20-23)31-5-3-4-12-45-31;2*1-28(2,39)26(29)16-32-27(38)22-15-31-24(25-8-7-21-9-17(11-30)12-35-37(21)25)10-23(22)36-20-5-3-18(4-6-20)19-13-33-34-14-19/h10-11,13-14,16-18,20,22,24,30-31,44H,3-9,12,19H2,1-2H3,(H,36,40)(H,37,43);2*7-10,12-15,18,20,26,39H,3-6,16H2,1-2H3,(H,31,36)(H,32,38)(H,33,34)/t22?,24?,30-,31?;2*18?,20?,26-/m111/s1
InChIKeyFHSKKMNKWXYTEQ-NSHYHOPTSA-N
XLogP13.08
TPSA430.43 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001675.94
LogP ≤ 513.08
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide) with MolForge

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Related Compounds

(R)-4-((4-(1H-pyrazol-4-yl)phenyl)amino)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 138704490
4-(((1r,4R)-4-(1H-pyrazol-4-yl)cyclohexyl)amino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 146389237
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[4-(1H-pyrazol-4-yl)anilino]pyridine-3-carboxamide
CID 138704491
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide
CID 146382160
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide
CID 146382162
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide
CID 146423167
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide
CID 146423215
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(1H-pyrazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide
CID 146423216
(7S)-N-(1,4-dioxan-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpyrazol-3-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(pyridin-2-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157246629
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-morpholin-4-ylethyl)indolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-(3-morpholin-4-ylphenyl)indolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-phenylindolizine-7-carboxamide
CID 157344333
N-(4-cyanophenyl)-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1H-indazole-3-carboxamide;5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1H-indazole-3-carboxamide;5-(5-piperidin-1-yl-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-1H-indazole-3-carboxamide;5-(5-pyrrolidin-1-yl-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-1H-indazole-3-carboxamide
CID 157555384
tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;(7S)-N-[(1-methylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpyrrol-2-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-piperidin-1-ylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(pyridin-2-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 158680472

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide)?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide) (CID 158035721) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide).
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide)?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide) is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cn[nH]c2)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cn[nH]c2)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cnn(C3CCCCO3)c2)CC1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide)?
The InChIKey is FHSKKMNKWXYTEQ-NSHYHOPTSA-N. The full InChI is InChI=1S/C33H39FN8O3.2C28H31FN8O2/c1-33(2,44)30(34)19-37-32(43)26-18-36-28(29-11-10-25-13-21(15-35)16-39-42(25)29)14-27(26)40-24-8-6-22(7-9-24)23-17-38-41(20-23)31-5-3-4-12-45-31;2*1-28(2,39)26(29)16-32-27(38)22-15-31-24(25-8-7-21-9-17(11-30)12-35-37(21)25)10-23(22)36-20-5-3-18(4-6-20)19-13-33-34-14-19/h10-11,13-14,16-18,20,22,24,30-31,44H,3-9,12,19H2,1-2H3,(H,36,40)(H,37,43);2*7-10,12-15,18,20,26,39H,3-6,16H2,1-2H3,(H,31,36)(H,32,38)(H,33,34)/t22?,24?,30-,31?;2*18?,20?,26-/m111/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide)?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide) has a molecular weight of 1675.94 g/mol, XLogP of 13.08, 25 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide;bis(6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1H-pyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide) is sourced from PubChem (CID 158035721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).