N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C26H33F2N5O — CID 91970724

IUPACN-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5c(F)cccc5F)C4)CC32)ccn1
InChIInChI=1S/C26H33F2N5O/c1-16-12-17(9-10-29-16)25-20-13-18(7-8-24(20)31-32-25)26(34)30-19-4-3-11-33(14-19)15-21-22(27)5-2-6-23(21)28/h2,5-6,9-10,12,18-20,24-25,31-32H,3-4,7-8,11,13-15H2,1H3,(H,30,34)/t18?,19-,20?,24?,25?/m1/s1
InChIKeyXASOFPHWHZRCBC-SQRHIIPTSA-N
MW469.58 g/mol
LogP3.38
Rot. Bonds5

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

N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970724) has the molecular formula C26H33F2N5O and a molecular weight of 469.58 g/mol. Its IUPAC name is N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970724
Molecular FormulaC26H33F2N5O
Molecular Weight469.58 g/mol
Exact Mass469.27
IUPAC NameN-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5c(F)cccc5F)C4)CC32)ccn1
InChIInChI=1S/C26H33F2N5O/c1-16-12-17(9-10-29-16)25-20-13-18(7-8-24(20)31-32-25)26(34)30-19-4-3-11-33(14-19)15-21-22(27)5-2-6-23(21)28/h2,5-6,9-10,12,18-20,24-25,31-32H,3-4,7-8,11,13-15H2,1H3,(H,30,34)/t18?,19-,20?,24?,25?/m1/s1
InChIKeyXASOFPHWHZRCBC-SQRHIIPTSA-N
XLogP3.38
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(phenyl(pyridin-2-yl)methyl)-2-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11706443
N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]-2-[(4S)-7-(3,4-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
CID 71547864
N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]-2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
CID 71547950
N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 146643591
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 77890077
3-(2-chloro-4-pyridinyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970658
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970668
3-(2-cyclopropyl-4-pyridinyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970716
3-(2-ethyl-4-pyridinyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970717
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970718
N-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970720
1-[7-fluoro-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
CID 92044830

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970724) is N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5c(F)cccc5F)C4)CC32)ccn1.
What is the InChIKey of N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is XASOFPHWHZRCBC-SQRHIIPTSA-N. The full InChI is InChI=1S/C26H33F2N5O/c1-16-12-17(9-10-29-16)25-20-13-18(7-8-24(20)31-32-25)26(34)30-19-4-3-11-33(14-19)15-21-22(27)5-2-6-23(21)28/h2,5-6,9-10,12,18-20,24-25,31-32H,3-4,7-8,11,13-15H2,1H3,(H,30,34)/t18?,19-,20?,24?,25?/m1/s1.
What are the key properties of N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).