N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C29H35FN4O2S — CID 129010658

IUPACN-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1nc2ccc(C3NNC4CCC(C(=O)N[C@@H]5CCC[C@](O)(Cc6ccccc6F)C5)CC43)cc2s1
InChIInChI=1S/C29H35FN4O2S/c1-17-31-25-11-8-18(14-26(25)37-17)27-22-13-19(9-10-24(22)33-34-27)28(35)32-21-6-4-12-29(36,16-21)15-20-5-2-3-7-23(20)30/h2-3,5,7-8,11,14,19,21-22,24,27,33-34,36H,4,6,9-10,12-13,15-16H2,1H3,(H,32,35)/t19?,21-,22?,24?,27?,29+/m1/s1
InChIKeyHVYVDNGAPOEULC-BAXQTRNISA-N
MW522.69 g/mol
LogP4.71
Rot. Bonds5

About N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 129010658) has the molecular formula C29H35FN4O2S and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID129010658
Molecular FormulaC29H35FN4O2S
Molecular Weight522.69 g/mol
Exact Mass522.25
IUPAC NameN-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1nc2ccc(C3NNC4CCC(C(=O)N[C@@H]5CCC[C@](O)(Cc6ccccc6F)C5)CC43)cc2s1
InChIInChI=1S/C29H35FN4O2S/c1-17-31-25-11-8-18(14-26(25)37-17)27-22-13-19(9-10-24(22)33-34-27)28(35)32-21-6-4-12-29(36,16-21)15-20-5-2-3-7-23(20)30/h2-3,5,7-8,11,14,19,21-22,24,27,33-34,36H,4,6,9-10,12-13,15-16H2,1H3,(H,32,35)/t19?,21-,22?,24?,27?,29+/m1/s1
InChIKeyHVYVDNGAPOEULC-BAXQTRNISA-N
XLogP4.71
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-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-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 129010658) is N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1nc2ccc(C3NNC4CCC(C(=O)N[C@@H]5CCC[C@](O)(Cc6ccccc6F)C5)CC43)cc2s1.
What is the InChIKey of N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is HVYVDNGAPOEULC-BAXQTRNISA-N. The full InChI is InChI=1S/C29H35FN4O2S/c1-17-31-25-11-8-18(14-26(25)37-17)27-22-13-19(9-10-24(22)33-34-27)28(35)32-21-6-4-12-29(36,16-21)15-20-5-2-3-7-23(20)30/h2-3,5,7-8,11,14,19,21-22,24,27,33-34,36H,4,6,9-10,12-13,15-16H2,1H3,(H,32,35)/t19?,21-,22?,24?,27?,29+/m1/s1.
What are the key properties of N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 4.71, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 129010658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).