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

C28H31F2N5O3 — CID 166027401

IUPAC2-[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
SMILESCOc1ccc(CN2[C@H]3CC[C@@H]2[C@H](NC(=O)C2CCc4nn(-c5cccc(OC(F)F)n5)cc4C2)C3)cc1
InChIInChI=1S/C28H31F2N5O3/c1-37-21-9-5-17(6-10-21)15-34-20-8-12-24(34)23(14-20)31-27(36)18-7-11-22-19(13-18)16-35(33-22)25-3-2-4-26(32-25)38-28(29)30/h2-6,9-10,16,18,20,23-24,28H,7-8,11-15H2,1H3,(H,31,36)/t18?,20-,23+,24+/m0/s1
InChIKeyHCIVBFUDNBILCQ-MHRPHXBCSA-N
MW523.58 g/mol
LogP3.90
Rot. Bonds8

About 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

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 (PubChem CID 166027401) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166027401
Molecular FormulaC28H31F2N5O3
Molecular Weight523.58 g/mol
Exact Mass523.24
IUPAC Name2-[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
SMILESCOc1ccc(CN2[C@H]3CC[C@@H]2[C@H](NC(=O)C2CCc4nn(-c5cccc(OC(F)F)n5)cc4C2)C3)cc1
InChIInChI=1S/C28H31F2N5O3/c1-37-21-9-5-17(6-10-21)15-34-20-8-12-24(34)23(14-20)31-27(36)18-7-11-22-19(13-18)16-35(33-22)25-3-2-4-26(32-25)38-28(29)30/h2-6,9-10,16,18,20,23-24,28H,7-8,11-15H2,1H3,(H,31,36)/t18?,20-,23+,24+/m0/s1
InChIKeyHCIVBFUDNBILCQ-MHRPHXBCSA-N
XLogP3.90
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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
N-[7-[(4-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 167707080
1-cyclopropyl-N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
CID 67846044
2-fluoro-N-[9-[(4-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 43813940
N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 177360111
(1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 70099398
1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea
CID 98109689
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
1-[(1R,5R)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 7389566
N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide
CID 67845877
methyl 3-[(4-methoxyphenyl)methyl]-5-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443221

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2[C@H]3CC[C@@H]2[C@H](NC(=O)C2CCc4nn(-c5cccc(OC(F)F)n5)cc4C2)C3)cc1.
What is the InChIKey of 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?
The InChIKey is HCIVBFUDNBILCQ-MHRPHXBCSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-37-21-9-5-17(6-10-21)15-34-20-8-12-24(34)23(14-20)31-27(36)18-7-11-22-19(13-18)16-35(33-22)25-3-2-4-26(32-25)38-28(29)30/h2-6,9-10,16,18,20,23-24,28H,7-8,11-15H2,1H3,(H,31,36)/t18?,20-,23+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 523.58 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166027401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).