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

C30H29ClF3N5O2 — CID 166653312

IUPAC5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(6-methyl-2-pyridinyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCc1cccc(N2CC3(C2)C(=O)N(CC2CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC2)c2cc(F)ccc23)n1
InChIInChI=1S/C30H29ClF3N5O2/c1-17-3-2-4-25(36-17)38-15-30(16-38)23-10-7-20(32)12-24(23)39(29(30)41)14-18-5-8-21(9-6-18)37-28(40)22-11-19(31)13-35-26(22)27(33)34/h2-4,7,10-13,18,21,27H,5-6,8-9,14-16H2,1H3,(H,37,40)
InChIKeyXGZQNMDKBSHONE-UHFFFAOYSA-N
MW584.04 g/mol
LogP5.61
Rot. Bonds6

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

5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(6-methyl-2-pyridinyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 166653312) has the molecular formula C30H29ClF3N5O2 and a molecular weight of 584.04 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(6-methyl-2-pyridinyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(6-methyl-2-pyridinyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID166653312
Molecular FormulaC30H29ClF3N5O2
Molecular Weight584.04 g/mol
Exact Mass583.20
IUPAC Name5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(6-methyl-2-pyridinyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCc1cccc(N2CC3(C2)C(=O)N(CC2CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC2)c2cc(F)ccc23)n1
InChIInChI=1S/C30H29ClF3N5O2/c1-17-3-2-4-25(36-17)38-15-30(16-38)23-10-7-20(32)12-24(23)39(29(30)41)14-18-5-8-21(9-6-18)37-28(40)22-11-19(31)13-35-26(22)27(33)34/h2-4,7,10-13,18,21,27H,5-6,8-9,14-16H2,1H3,(H,37,40)
InChIKeyXGZQNMDKBSHONE-UHFFFAOYSA-N
XLogP5.61
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.04
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(6-methyl-2-pyridinyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(6-methyl-2-pyridinyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 166653312) is 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(6-methyl-2-pyridinyl)-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-[[6'-fluoro-1-(6-methyl-2-pyridinyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(6-methyl-2-pyridinyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide is Cc1cccc(N2CC3(C2)C(=O)N(CC2CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC2)c2cc(F)ccc23)n1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(6-methyl-2-pyridinyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is XGZQNMDKBSHONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N5O2/c1-17-3-2-4-25(36-17)38-15-30(16-38)23-10-7-20(32)12-24(23)39(29(30)41)14-18-5-8-21(9-6-18)37-28(40)22-11-19(31)13-35-26(22)27(33)34/h2-4,7,10-13,18,21,27H,5-6,8-9,14-16H2,1H3,(H,37,40).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(6-methyl-2-pyridinyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(6-methyl-2-pyridinyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 584.04 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(6-methyl-2-pyridinyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 166653312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).