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

C26H34F2N4O2 — CID 155791952

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)NC1CCC(CCN2CCc3ccc(OCC(F)F)nc3CC2)CC1
InChIInChI=1S/C26H34F2N4O2/c1-18-22(3-2-13-29-18)26(33)30-21-7-4-19(5-8-21)10-14-32-15-11-20-6-9-25(34-17-24(27)28)31-23(20)12-16-32/h2-3,6,9,13,19,21,24H,4-5,7-8,10-12,14-17H2,1H3,(H,30,33)
InChIKeyUFMVMASXCZSNCW-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.21
Rot. Bonds8

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

N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide (PubChem CID 155791952) has the molecular formula C26H34F2N4O2 and a molecular weight of 472.58 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide
PubChem CID155791952
Molecular FormulaC26H34F2N4O2
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)NC1CCC(CCN2CCc3ccc(OCC(F)F)nc3CC2)CC1
InChIInChI=1S/C26H34F2N4O2/c1-18-22(3-2-13-29-18)26(33)30-21-7-4-19(5-8-21)10-14-32-15-11-20-6-9-25(34-17-24(27)28)31-23(20)12-16-32/h2-3,6,9,13,19,21,24H,4-5,7-8,10-12,14-17H2,1H3,(H,30,33)
InChIKeyUFMVMASXCZSNCW-UHFFFAOYSA-N
XLogP4.21
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide (CID 155791952) is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide is Cc1ncccc1C(=O)NC1CCC(CCN2CCc3ccc(OCC(F)F)nc3CC2)CC1.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
The InChIKey is UFMVMASXCZSNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N4O2/c1-18-22(3-2-13-29-18)26(33)30-21-7-4-19(5-8-21)10-14-32-15-11-20-6-9-25(34-17-24(27)28)31-23(20)12-16-32/h2-3,6,9,13,19,21,24H,4-5,7-8,10-12,14-17H2,1H3,(H,30,33).
What are the key properties of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide has a molecular weight of 472.58 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155791952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).