N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

C31H39F2N5O2 — CID 155347405

IUPACN-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
SMILESCn1cc2c(C(=O)NC3CCC(CCN4CCc5ccc(OC6CCC(F)(F)C6)nc5CC4)CC3)cccc2n1
InChIInChI=1S/C31H39F2N5O2/c1-37-20-26-25(3-2-4-28(26)36-37)30(39)34-23-8-5-21(6-9-23)12-16-38-17-13-22-7-10-29(35-27(22)14-18-38)40-24-11-15-31(32,33)19-24/h2-4,7,10,20-21,23-24H,5-6,8-9,11-19H2,1H3,(H,34,39)
InChIKeyQJERAWQQAOXOKR-UHFFFAOYSA-N
MW551.68 g/mol
LogP5.31
Rot. Bonds7

About N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (PubChem CID 155347405) has the molecular formula C31H39F2N5O2 and a molecular weight of 551.68 g/mol. Its IUPAC name is N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
PubChem CID155347405
Molecular FormulaC31H39F2N5O2
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC NameN-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
SMILESCn1cc2c(C(=O)NC3CCC(CCN4CCc5ccc(OC6CCC(F)(F)C6)nc5CC4)CC3)cccc2n1
InChIInChI=1S/C31H39F2N5O2/c1-37-20-26-25(3-2-4-28(26)36-37)30(39)34-23-8-5-21(6-9-23)12-16-38-17-13-22-7-10-29(35-27(22)14-18-38)40-24-11-15-31(32,33)19-24/h2-4,7,10,20-21,23-24H,5-6,8-9,11-19H2,1H3,(H,34,39)
InChIKeyQJERAWQQAOXOKR-UHFFFAOYSA-N
XLogP5.31
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The IUPAC name of N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (CID 155347405) is N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is Cn1cc2c(C(=O)NC3CCC(CCN4CCc5ccc(OC6CCC(F)(F)C6)nc5CC4)CC3)cccc2n1.
What is the InChIKey of N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The InChIKey is QJERAWQQAOXOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N5O2/c1-37-20-26-25(3-2-4-28(26)36-37)30(39)34-23-8-5-21(6-9-23)12-16-38-17-13-22-7-10-29(35-27(22)14-18-38)40-24-11-15-31(32,33)19-24/h2-4,7,10,20-21,23-24H,5-6,8-9,11-19H2,1H3,(H,34,39).
What are the key properties of N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide has a molecular weight of 551.68 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is sourced from PubChem (CID 155347405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).