N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C29H34F2N6O — CID 91970775

IUPACN-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCn1cc2cc(C3NNC4CCC(C(=O)NC5C[C@@H]6C[C@H]5N(Cc5c(F)cccc5F)C6)CC43)ccc2n1
InChIInChI=1S/C29H34F2N6O/c1-36-14-19-11-17(5-7-24(19)35-36)28-20-12-18(6-8-25(20)33-34-28)29(38)32-26-9-16-10-27(26)37(13-16)15-21-22(30)3-2-4-23(21)31/h2-5,7,11,14,16,18,20,25-28,33-34H,6,8-10,12-13,15H2,1H3,(H,32,38)/t16-,18?,20?,25?,26?,27-,28?/m1/s1
InChIKeyFBRSTWIRPXHDGV-XGYCFLRXSA-N
MW520.63 g/mol
LogP3.56
Rot. Bonds5

About N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970775) has the molecular formula C29H34F2N6O and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970775
Molecular FormulaC29H34F2N6O
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC NameN-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCn1cc2cc(C3NNC4CCC(C(=O)NC5C[C@@H]6C[C@H]5N(Cc5c(F)cccc5F)C6)CC43)ccc2n1
InChIInChI=1S/C29H34F2N6O/c1-36-14-19-11-17(5-7-24(19)35-36)28-20-12-18(6-8-25(20)33-34-28)29(38)32-26-9-16-10-27(26)37(13-16)15-21-22(30)3-2-4-23(21)31/h2-5,7,11,14,16,18,20,25-28,33-34H,6,8-10,12-13,15H2,1H3,(H,32,38)/t16-,18?,20?,25?,26?,27-,28?/m1/s1
InChIKeyFBRSTWIRPXHDGV-XGYCFLRXSA-N
XLogP3.56
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-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-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970775) is N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cn1cc2cc(C3NNC4CCC(C(=O)NC5C[C@@H]6C[C@H]5N(Cc5c(F)cccc5F)C6)CC43)ccc2n1.
What is the InChIKey of N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is FBRSTWIRPXHDGV-XGYCFLRXSA-N. The full InChI is InChI=1S/C29H34F2N6O/c1-36-14-19-11-17(5-7-24(19)35-36)28-20-12-18(6-8-25(20)33-34-28)29(38)32-26-9-16-10-27(26)37(13-16)15-21-22(30)3-2-4-23(21)31/h2-5,7,11,14,16,18,20,25-28,33-34H,6,8-10,12-13,15H2,1H3,(H,32,38)/t16-,18?,20?,25?,26?,27-,28?/m1/s1.
What are the key properties of N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).