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

C28H35F2N7O — CID 91970905

IUPACN-[(3R,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1nc2ccc(C3NNC4CCC(C(=O)N[C@@H]5C[C@H](Cc6c(F)cccc6F)CN(C)C5)CC43)cn2n1
InChIInChI=1S/C28H35F2N7O/c1-16-31-26-9-7-19(14-37(26)35-16)27-22-12-18(6-8-25(22)33-34-27)28(38)32-20-10-17(13-36(2)15-20)11-21-23(29)4-3-5-24(21)30/h3-5,7,9,14,17-18,20,22,25,27,33-34H,6,8,10-13,15H2,1-2H3,(H,32,38)/t17-,18?,20-,22?,25?,27?/m1/s1
InChIKeyFCJHRIVDTRPMMY-RQGPTDCPSA-N
MW523.63 g/mol
LogP2.93
Rot. Bonds5

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

N-[(3R,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970905) has the molecular formula C28H35F2N7O and a molecular weight of 523.63 g/mol. Its IUPAC name is N-[(3R,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970905
Molecular FormulaC28H35F2N7O
Molecular Weight523.63 g/mol
Exact Mass523.29
IUPAC NameN-[(3R,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1nc2ccc(C3NNC4CCC(C(=O)N[C@@H]5C[C@H](Cc6c(F)cccc6F)CN(C)C5)CC43)cn2n1
InChIInChI=1S/C28H35F2N7O/c1-16-31-26-9-7-19(14-37(26)35-16)27-22-12-18(6-8-25(22)33-34-27)28(38)32-20-10-17(13-36(2)15-20)11-21-23(29)4-3-5-24(21)30/h3-5,7,9,14,17-18,20,22,25,27,33-34H,6,8,10-13,15H2,1-2H3,(H,32,38)/t17-,18?,20-,22?,25?,27?/m1/s1
InChIKeyFCJHRIVDTRPMMY-RQGPTDCPSA-N
XLogP2.93
TPSA86.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(3R,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[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,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970905) is N-[(3R,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[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,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[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,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1nc2ccc(C3NNC4CCC(C(=O)N[C@@H]5C[C@H](Cc6c(F)cccc6F)CN(C)C5)CC43)cn2n1.
What is the InChIKey of N-[(3R,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is FCJHRIVDTRPMMY-RQGPTDCPSA-N. The full InChI is InChI=1S/C28H35F2N7O/c1-16-31-26-9-7-19(14-37(26)35-16)27-22-12-18(6-8-25(22)33-34-27)28(38)32-20-10-17(13-36(2)15-20)11-21-23(29)4-3-5-24(21)30/h3-5,7,9,14,17-18,20,22,25,27,33-34H,6,8,10-13,15H2,1-2H3,(H,32,38)/t17-,18?,20-,22?,25?,27?/m1/s1.
What are the key properties of N-[(3R,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).