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

C28H35FN6O2 — CID 91970747

IUPACN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,5-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc5cncn5c4)C3C2)C1
InChIInChI=1S/C28H35FN6O2/c1-37-26-6-2-5-24(29)23(26)16-34-11-3-4-20(15-34)31-28(36)18-8-10-25-22(12-18)27(33-32-25)19-7-9-21-13-30-17-35(21)14-19/h2,5-7,9,13-14,17-18,20,22,25,27,32-33H,3-4,8,10-12,15-16H2,1H3,(H,31,36)/t18?,20-,22?,25?,27?/m1/s1
InChIKeyQXGIQTRBHYKIOH-FNEVVSJSSA-N
MW506.63 g/mol
LogP3.20
Rot. Bonds6

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

N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,5-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970747) has the molecular formula C28H35FN6O2 and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,5-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,5-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970747
Molecular FormulaC28H35FN6O2
Molecular Weight506.63 g/mol
Exact Mass506.28
IUPAC NameN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,5-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc5cncn5c4)C3C2)C1
InChIInChI=1S/C28H35FN6O2/c1-37-26-6-2-5-24(29)23(26)16-34-11-3-4-20(15-34)31-28(36)18-8-10-25-22(12-18)27(33-32-25)19-7-9-21-13-30-17-35(21)14-19/h2,5-7,9,13-14,17-18,20,22,25,27,32-33H,3-4,8,10-12,15-16H2,1H3,(H,31,36)/t18?,20-,22?,25?,27?/m1/s1
InChIKeyQXGIQTRBHYKIOH-FNEVVSJSSA-N
XLogP3.20
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,5-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,5-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970747) is N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,5-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)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,5-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,5-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc5cncn5c4)C3C2)C1.
What is the InChIKey of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,5-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is QXGIQTRBHYKIOH-FNEVVSJSSA-N. The full InChI is InChI=1S/C28H35FN6O2/c1-37-26-6-2-5-24(29)23(26)16-34-11-3-4-20(15-34)31-28(36)18-8-10-25-22(12-18)27(33-32-25)19-7-9-21-13-30-17-35(21)14-19/h2,5-7,9,13-14,17-18,20,22,25,27,32-33H,3-4,8,10-12,15-16H2,1H3,(H,31,36)/t18?,20-,22?,25?,27?/m1/s1.
What are the key properties of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,5-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,5-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,5-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).