N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide

C18H21F2N7O — CID 122196175

IUPACN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)F)n1
InChIInChI=1S/C18H21F2N7O/c1-26-10-13(16(25-26)17(19)20)23-18(28)14-6-4-12-5-7-15(24-27(12)14)22-11-3-2-8-21-9-11/h4-7,10-11,17,21H,2-3,8-9H2,1H3,(H,22,24)(H,23,28)/t11-/m1/s1
InChIKeyVOYTZTMJWMCIEM-LLVKDONJSA-N
MW389.41 g/mol
LogP2.42
Rot. Bonds5

About N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide

N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 122196175) has the molecular formula C18H21F2N7O and a molecular weight of 389.41 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID122196175
Molecular FormulaC18H21F2N7O
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC NameN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)F)n1
InChIInChI=1S/C18H21F2N7O/c1-26-10-13(16(25-26)17(19)20)23-18(28)14-6-4-12-5-7-15(24-27(12)14)22-11-3-2-8-21-9-11/h4-7,10-11,17,21H,2-3,8-9H2,1H3,(H,22,24)(H,23,28)/t11-/m1/s1
InChIKeyVOYTZTMJWMCIEM-LLVKDONJSA-N
XLogP2.42
TPSA88.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196065
US10040798, Example 19
CID 122196066
US10040798, Example 6
CID 122196171
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196174
2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196178
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196180
US10040798, Example 25
CID 122196181
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196247
US10040798, Example 29
CID 122196248
2-[(3,4-Difluorophenyl)methyl]-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 155566604
7-[[4-[4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-N-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 162653946
7-[[4-[4-(2-aminoethylamino)pyrazol-1-yl]pyrimidin-2-yl]amino]-N,3-dimethylimidazo[1,5-a]pyridine-1-carboxamide
CID 162665513

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 122196175) is N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide is Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)F)n1.
What is the InChIKey of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is VOYTZTMJWMCIEM-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21F2N7O/c1-26-10-13(16(25-26)17(19)20)23-18(28)14-6-4-12-5-7-15(24-27(12)14)22-11-3-2-8-21-9-11/h4-7,10-11,17,21H,2-3,8-9H2,1H3,(H,22,24)(H,23,28)/t11-/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide?
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 389.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 122196175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).