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

C30H30ClF2N5O3 — CID 166653179

IUPAC5-chloro-2-(difluoromethyl)-N-[4-[[1-[5-(hydroxymethyl)-2-pyridinyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(CN2C(=O)C3(CN(c4ccc(CO)cn4)C3)c3ccccc32)CC1)c1cc(Cl)cnc1C(F)F
InChIInChI=1S/C30H30ClF2N5O3/c31-20-11-22(26(27(32)33)35-13-20)28(40)36-21-8-5-18(6-9-21)14-38-24-4-2-1-3-23(24)30(29(38)41)16-37(17-30)25-10-7-19(15-39)12-34-25/h1-4,7,10-13,18,21,27,39H,5-6,8-9,14-17H2,(H,36,40)
InChIKeyLOAOFVBWKRAXCW-UHFFFAOYSA-N
MW582.05 g/mol
LogP4.65
Rot. Bonds7

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

5-chloro-2-(difluoromethyl)-N-[4-[[1-[5-(hydroxymethyl)-2-pyridinyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 166653179) has the molecular formula C30H30ClF2N5O3 and a molecular weight of 582.05 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[1-[5-(hydroxymethyl)-2-pyridinyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[4-[[1-[5-(hydroxymethyl)-2-pyridinyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID166653179
Molecular FormulaC30H30ClF2N5O3
Molecular Weight582.05 g/mol
Exact Mass581.20
IUPAC Name5-chloro-2-(difluoromethyl)-N-[4-[[1-[5-(hydroxymethyl)-2-pyridinyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(CN2C(=O)C3(CN(c4ccc(CO)cn4)C3)c3ccccc32)CC1)c1cc(Cl)cnc1C(F)F
InChIInChI=1S/C30H30ClF2N5O3/c31-20-11-22(26(27(32)33)35-13-20)28(40)36-21-8-5-18(6-9-21)14-38-24-4-2-1-3-23(24)30(29(38)41)16-37(17-30)25-10-7-19(15-39)12-34-25/h1-4,7,10-13,18,21,27,39H,5-6,8-9,14-17H2,(H,36,40)
InChIKeyLOAOFVBWKRAXCW-UHFFFAOYSA-N
XLogP4.65
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.05
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[1-[5-(hydroxymethyl)-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-[[1-[5-(hydroxymethyl)-2-pyridinyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 166653179) is 5-chloro-2-(difluoromethyl)-N-[4-[[1-[5-(hydroxymethyl)-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-[[1-[5-(hydroxymethyl)-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-[[1-[5-(hydroxymethyl)-2-pyridinyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide is O=C(NC1CCC(CN2C(=O)C3(CN(c4ccc(CO)cn4)C3)c3ccccc32)CC1)c1cc(Cl)cnc1C(F)F.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[[1-[5-(hydroxymethyl)-2-pyridinyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is LOAOFVBWKRAXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N5O3/c31-20-11-22(26(27(32)33)35-13-20)28(40)36-21-8-5-18(6-9-21)14-38-24-4-2-1-3-23(24)30(29(38)41)16-37(17-30)25-10-7-19(15-39)12-34-25/h1-4,7,10-13,18,21,27,39H,5-6,8-9,14-17H2,(H,36,40).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[[1-[5-(hydroxymethyl)-2-pyridinyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
5-chloro-2-(difluoromethyl)-N-[4-[[1-[5-(hydroxymethyl)-2-pyridinyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 582.05 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-[4-[[1-[5-(hydroxymethyl)-2-pyridinyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 166653179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).