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

C28H29ClF2N6O3 — CID 166653228

IUPAC5-chloro-2-(difluoromethyl)-N-[4-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCc1nc(CN2CC3(C2)C(=O)N(CC2CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC2)c2ccccc23)no1
InChIInChI=1S/C28H29ClF2N6O3/c1-16-33-23(35-40-16)13-36-14-28(15-36)21-4-2-3-5-22(21)37(27(28)39)12-17-6-8-19(9-7-17)34-26(38)20-10-18(29)11-32-24(20)25(30)31/h2-5,10-11,17,19,25H,6-9,12-15H2,1H3,(H,34,38)
InChIKeyRQCDWOYBFXFZAQ-UHFFFAOYSA-N
MW571.03 g/mol
LogP4.45
Rot. Bonds7

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

5-chloro-2-(difluoromethyl)-N-[4-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 166653228) has the molecular formula C28H29ClF2N6O3 and a molecular weight of 571.03 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[4-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID166653228
Molecular FormulaC28H29ClF2N6O3
Molecular Weight571.03 g/mol
Exact Mass570.20
IUPAC Name5-chloro-2-(difluoromethyl)-N-[4-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCc1nc(CN2CC3(C2)C(=O)N(CC2CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC2)c2ccccc23)no1
InChIInChI=1S/C28H29ClF2N6O3/c1-16-33-23(35-40-16)13-36-14-28(15-36)21-4-2-3-5-22(21)37(27(28)39)12-17-6-8-19(9-7-17)34-26(38)20-10-18(29)11-32-24(20)25(30)31/h2-5,10-11,17,19,25H,6-9,12-15H2,1H3,(H,34,38)
InChIKeyRQCDWOYBFXFZAQ-UHFFFAOYSA-N
XLogP4.45
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.03
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 166653228) is 5-chloro-2-(difluoromethyl)-N-[4-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide is Cc1nc(CN2CC3(C2)C(=O)N(CC2CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC2)c2ccccc23)no1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is RQCDWOYBFXFZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N6O3/c1-16-33-23(35-40-16)13-36-14-28(15-36)21-4-2-3-5-22(21)37(27(28)39)12-17-6-8-19(9-7-17)34-26(38)20-10-18(29)11-32-24(20)25(30)31/h2-5,10-11,17,19,25H,6-9,12-15H2,1H3,(H,34,38).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
5-chloro-2-(difluoromethyl)-N-[4-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 571.03 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-[4-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 166653228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).