N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C29H37FN6O2 — CID 91970757

IUPACN-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@@H](C)C[C@@H](NC(=O)C2CCC3NNC(c4ccc5nccn5c4)C3C2)C1
InChIInChI=1S/C29H37FN6O2/c1-18-12-21(16-35(14-18)17-23-24(30)4-3-5-26(23)38-2)32-29(37)19-6-8-25-22(13-19)28(34-33-25)20-7-9-27-31-10-11-36(27)15-20/h3-5,7,9-11,15,18-19,21-22,25,28,33-34H,6,8,12-14,16-17H2,1-2H3,(H,32,37)/t18-,19?,21+,22?,25?,28?/m0/s1
InChIKeyQDKXFXHXMXNNSB-ICBCDQCISA-N
MW520.65 g/mol
LogP3.44
Rot. Bonds6

About N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970757) has the molecular formula C29H37FN6O2 and a molecular weight of 520.65 g/mol. Its IUPAC name is N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970757
Molecular FormulaC29H37FN6O2
Molecular Weight520.65 g/mol
Exact Mass520.30
IUPAC NameN-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@@H](C)C[C@@H](NC(=O)C2CCC3NNC(c4ccc5nccn5c4)C3C2)C1
InChIInChI=1S/C29H37FN6O2/c1-18-12-21(16-35(14-18)17-23-24(30)4-3-5-26(23)38-2)32-29(37)19-6-8-25-22(13-19)28(34-33-25)20-7-9-27-31-10-11-36(27)15-20/h3-5,7,9-11,15,18-19,21-22,25,28,33-34H,6,8,12-14,16-17H2,1-2H3,(H,32,37)/t18-,19?,21+,22?,25?,28?/m0/s1
InChIKeyQDKXFXHXMXNNSB-ICBCDQCISA-N
XLogP3.44
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970757) is N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@@H](C)C[C@@H](NC(=O)C2CCC3NNC(c4ccc5nccn5c4)C3C2)C1.
What is the InChIKey of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is QDKXFXHXMXNNSB-ICBCDQCISA-N. The full InChI is InChI=1S/C29H37FN6O2/c1-18-12-21(16-35(14-18)17-23-24(30)4-3-5-26(23)38-2)32-29(37)19-6-8-25-22(13-19)28(34-33-25)20-7-9-27-31-10-11-36(27)15-20/h3-5,7,9-11,15,18-19,21-22,25,28,33-34H,6,8,12-14,16-17H2,1-2H3,(H,32,37)/t18-,19?,21+,22?,25?,28?/m0/s1.
What are the key properties of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 520.65 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).