N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide

C22H28F2N6O2 — CID 122515374

IUPACN-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCC(C)(C)n1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4O)nn23)c(C(F)F)n1
InChIInChI=1S/C22H28F2N6O2/c1-22(2,3)29-12-15(19(28-29)20(23)24)26-21(32)16-10-8-13-9-11-18(27-30(13)16)25-14-6-4-5-7-17(14)31/h8-12,14,17,20,31H,4-7H2,1-3H3,(H,25,27)(H,26,32)/t14-,17+/m1/s1
InChIKeyXVCIKHIZJPPNSM-PBHICJAKSA-N
MW446.50 g/mol
LogP4.19
Rot. Bonds5

About N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide

N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 122515374) has the molecular formula C22H28F2N6O2 and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound NameN-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID122515374
Molecular FormulaC22H28F2N6O2
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC NameN-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCC(C)(C)n1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4O)nn23)c(C(F)F)n1
InChIInChI=1S/C22H28F2N6O2/c1-22(2,3)29-12-15(19(28-29)20(23)24)26-21(32)16-10-8-13-9-11-18(27-30(13)16)25-14-6-4-5-7-17(14)31/h8-12,14,17,20,31H,4-7H2,1-3H3,(H,25,27)(H,26,32)/t14-,17+/m1/s1
InChIKeyXVCIKHIZJPPNSM-PBHICJAKSA-N
XLogP4.19
TPSA96.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide with MolForge

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Related Compounds

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196066
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515532
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515383
N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane
CID 145153337
2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid
CID 134276563
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196171
N-[3-(difluoromethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-[[(1R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166733514
N-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155267268
N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159686135
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262268
2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515382
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262231

Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 122515374) is N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide is CC(C)(C)n1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4O)nn23)c(C(F)F)n1.
What is the InChIKey of N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is XVCIKHIZJPPNSM-PBHICJAKSA-N. The full InChI is InChI=1S/C22H28F2N6O2/c1-22(2,3)29-12-15(19(28-29)20(23)24)26-21(32)16-10-8-13-9-11-18(27-30(13)16)25-14-6-4-5-7-17(14)31/h8-12,14,17,20,31H,4-7H2,1-3H3,(H,25,27)(H,26,32)/t14-,17+/m1/s1.
What are the key properties of N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide?
N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 122515374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).