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

C29H39FN4O3 — CID 129010661

IUPACN-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCC(C)Oc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCC[C@](O)(Cc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C29H39FN4O3/c1-18(2)37-26-15-19(11-13-31-26)27-23-14-20(9-10-25(23)33-34-27)28(35)32-22-7-5-12-29(36,17-22)16-21-6-3-4-8-24(21)30/h3-4,6,8,11,13,15,18,20,22-23,25,27,33-34,36H,5,7,9-10,12,14,16-17H2,1-2H3,(H,32,35)/t20?,22-,23?,25?,27?,29+/m1/s1
InChIKeyRALNESJNRCPKBG-NXRXXVLMSA-N
MW510.65 g/mol
LogP3.97
Rot. Bonds7

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

N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 129010661) has the molecular formula C29H39FN4O3 and a molecular weight of 510.65 g/mol. Its IUPAC name is N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-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-propan-2-yloxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID129010661
Molecular FormulaC29H39FN4O3
Molecular Weight510.65 g/mol
Exact Mass510.30
IUPAC NameN-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCC(C)Oc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCC[C@](O)(Cc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C29H39FN4O3/c1-18(2)37-26-15-19(11-13-31-26)27-23-14-20(9-10-25(23)33-34-27)28(35)32-22-7-5-12-29(36,17-22)16-21-6-3-4-8-24(21)30/h3-4,6,8,11,13,15,18,20,22-23,25,27,33-34,36H,5,7,9-10,12,14,16-17H2,1-2H3,(H,32,35)/t20?,22-,23?,25?,27?,29+/m1/s1
InChIKeyRALNESJNRCPKBG-NXRXXVLMSA-N
XLogP3.97
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-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-propan-2-yloxy-4-pyridinyl)-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-propan-2-yloxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 129010661) is N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-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-propan-2-yloxy-4-pyridinyl)-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-propan-2-yloxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is CC(C)Oc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCC[C@](O)(Cc5ccccc5F)C4)CC32)ccn1.
What is the InChIKey of N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is RALNESJNRCPKBG-NXRXXVLMSA-N. The full InChI is InChI=1S/C29H39FN4O3/c1-18(2)37-26-15-19(11-13-31-26)27-23-14-20(9-10-25(23)33-34-27)28(35)32-22-7-5-12-29(36,17-22)16-21-6-3-4-8-24(21)30/h3-4,6,8,11,13,15,18,20,22-23,25,27,33-34,36H,5,7,9-10,12,14,16-17H2,1-2H3,(H,32,35)/t20?,22-,23?,25?,27?,29+/m1/s1.
What are the key properties of N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 510.65 g/mol, XLogP of 3.97, 7 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-propan-2-yloxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 129010661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).