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

C29H31F3N8O2 — CID 146381321

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cnn(C(F)F)c2)CC1
InChIInChI=1S/C29H31F3N8O2/c1-29(2,42)26(30)15-35-27(41)22-14-34-24(25-8-7-21-9-17(11-33)12-37-40(21)25)10-23(22)38-20-5-3-18(4-6-20)19-13-36-39(16-19)28(31)32/h7-10,12-14,16,18,20,26,28,42H,3-6,15H2,1-2H3,(H,34,38)(H,35,41)/t18?,20?,26-/m1/s1
InChIKeyQLDHSUUJTRPWLP-CYBGMGPVSA-N
MW580.62 g/mol
LogP4.84
Rot. Bonds9

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 146381321) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID146381321
Molecular FormulaC29H31F3N8O2
Molecular Weight580.62 g/mol
Exact Mass580.25
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cnn(C(F)F)c2)CC1
InChIInChI=1S/C29H31F3N8O2/c1-29(2,42)26(30)15-35-27(41)22-14-34-24(25-8-7-21-9-17(11-33)12-37-40(21)25)10-23(22)38-20-5-3-18(4-6-20)19-13-36-39(16-19)28(31)32/h7-10,12-14,16,18,20,26,28,42H,3-6,15H2,1-2H3,(H,34,38)(H,35,41)/t18?,20?,26-/m1/s1
InChIKeyQLDHSUUJTRPWLP-CYBGMGPVSA-N
XLogP4.84
TPSA133.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.62
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 146381321) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cnn(C(F)F)c2)CC1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is QLDHSUUJTRPWLP-CYBGMGPVSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-29(2,42)26(30)15-35-27(41)22-14-34-24(25-8-7-21-9-17(11-33)12-37-40(21)25)10-23(22)38-20-5-3-18(4-6-20)19-13-36-39(16-19)28(31)32/h7-10,12-14,16,18,20,26,28,42H,3-6,15H2,1-2H3,(H,34,38)(H,35,41)/t18?,20?,26-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 146381321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).