1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide

C29H29F2N5O2 — CID 166027623

IUPAC1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide
SMILESCOc1ccc(CN2[C@H]3CC[C@@H]2[C@H](NC(=O)c2ccc4c(cnn4-c4cccc(C(C)(F)F)n4)c2)C3)cc1
InChIInChI=1S/C29H29F2N5O2/c1-29(30,31)26-4-3-5-27(34-26)36-24-12-8-19(14-20(24)16-32-36)28(37)33-23-15-21-9-13-25(23)35(21)17-18-6-10-22(38-2)11-7-18/h3-8,10-12,14,16,21,23,25H,9,13,15,17H2,1-2H3,(H,33,37)/t21-,23+,25+/m0/s1
InChIKeyLBPOGXNBVHNBIK-QQKQFIJSSA-N
MW517.58 g/mol
LogP5.08
Rot. Bonds7

About 1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide

1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide (PubChem CID 166027623) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is 1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide.

Molecular Properties

Compound Name1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide
PubChem CID166027623
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Name1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide
SMILESCOc1ccc(CN2[C@H]3CC[C@@H]2[C@H](NC(=O)c2ccc4c(cnn4-c4cccc(C(C)(F)F)n4)c2)C3)cc1
InChIInChI=1S/C29H29F2N5O2/c1-29(30,31)26-4-3-5-27(34-26)36-24-12-8-19(14-20(24)16-32-36)28(37)33-23-15-21-9-13-25(23)35(21)17-18-6-10-22(38-2)11-7-18/h3-8,10-12,14,16,21,23,25H,9,13,15,17H2,1-2H3,(H,33,37)/t21-,23+,25+/m0/s1
InChIKeyLBPOGXNBVHNBIK-QQKQFIJSSA-N
XLogP5.08
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide with MolForge

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Related Compounds

1-(6-cyclopropyl-2-pyridinyl)-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]-4,5,6,7-tetrahydroindazole-5-carboxamide
CID 166027449
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide
CID 162690801
2-[6-(difluoromethoxy)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]-4,5,6,7-tetrahydroindazole-5-carboxamide
CID 166027401
1-(3-fluorophenyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]indazole-5-carboxamide
CID 164625585
methyl 1-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
CID 58244225
N-[7-[(4-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 167707080
4-methoxy-N-[(1R,5R)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467032
1-[(4-methoxyphenyl)methyl]-N-[(1S,2R)-2-methylcyclohexyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 7451501
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)naphthalene-2-carboxamide
CID 54577620
2-fluoro-N-[9-[(4-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 43813940
N-[(1S,5S)-8-[(2,4-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 98185698
3-tert-butyl-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzamide
CID 71588503

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide?
The IUPAC name of 1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide (CID 166027623) is 1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide.
What is the SMILES notation for 1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide?
The canonical SMILES for 1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide is COc1ccc(CN2[C@H]3CC[C@@H]2[C@H](NC(=O)c2ccc4c(cnn4-c4cccc(C(C)(F)F)n4)c2)C3)cc1.
What is the InChIKey of 1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide?
The InChIKey is LBPOGXNBVHNBIK-QQKQFIJSSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-29(30,31)26-4-3-5-27(34-26)36-24-12-8-19(14-20(24)16-32-36)28(37)33-23-15-21-9-13-25(23)35(21)17-18-6-10-22(38-2)11-7-18/h3-8,10-12,14,16,21,23,25H,9,13,15,17H2,1-2H3,(H,33,37)/t21-,23+,25+/m0/s1.
What are the key properties of 1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide?
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-difluoroethyl)-2-pyridinyl]-N-[(1R,2R,4S)-7-[(4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide is sourced from PubChem (CID 166027623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).