5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C31H30ClF2N5O4 — CID 166653367

IUPAC5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCOc1cccc(C(=O)N2CC3(C2)C(=O)N(CC2CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC2)c2ccccc23)n1
InChIInChI=1S/C31H30ClF2N5O4/c1-43-25-8-4-6-23(37-25)29(41)38-16-31(17-38)22-5-2-3-7-24(22)39(30(31)42)15-18-9-11-20(12-10-18)36-28(40)21-13-19(32)14-35-26(21)27(33)34/h2-8,13-14,18,20,27H,9-12,15-17H2,1H3,(H,36,40)
InChIKeySLSNPEPKXKDHFE-UHFFFAOYSA-N
MW610.06 g/mol
LogP4.81
Rot. Bonds7

About 5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 166653367) has the molecular formula C31H30ClF2N5O4 and a molecular weight of 610.06 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID166653367
Molecular FormulaC31H30ClF2N5O4
Molecular Weight610.06 g/mol
Exact Mass609.20
IUPAC Name5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCOc1cccc(C(=O)N2CC3(C2)C(=O)N(CC2CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC2)c2ccccc23)n1
InChIInChI=1S/C31H30ClF2N5O4/c1-43-25-8-4-6-23(37-25)29(41)38-16-31(17-38)22-5-2-3-7-24(22)39(30(31)42)15-18-9-11-20(12-10-18)36-28(40)21-13-19(32)14-35-26(21)27(33)34/h2-8,13-14,18,20,27H,9-12,15-17H2,1H3,(H,36,40)
InChIKeySLSNPEPKXKDHFE-UHFFFAOYSA-N
XLogP4.81
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.06
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 166653367) is 5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide is COc1cccc(C(=O)N2CC3(C2)C(=O)N(CC2CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC2)c2ccccc23)n1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is SLSNPEPKXKDHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N5O4/c1-43-25-8-4-6-23(37-25)29(41)38-16-31(17-38)22-5-2-3-7-24(22)39(30(31)42)15-18-9-11-20(12-10-18)36-28(40)21-13-19(32)14-35-26(21)27(33)34/h2-8,13-14,18,20,27H,9-12,15-17H2,1H3,(H,36,40).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 610.06 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-[4-[[1-(6-methoxypyridine-2-carbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 166653367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).