N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide

C22H25F2N3O3S — CID 176849049

IUPACN-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ncccc2-c2c(F)cccc2F)CC1
InChIInChI=1S/C22H25F2N3O3S/c1-31(29,30)26-14-5-4-11-27(12-9-14)22(28)17-13-16(17)21-15(6-3-10-25-21)20-18(23)7-2-8-19(20)24/h2-3,6-8,10,14,16-17,26H,4-5,9,11-13H2,1H3/t14-,16-,17-/m1/s1
InChIKeyHEPGLWXTPBLSNJ-DJIMGWMZSA-N
MW449.52 g/mol
LogP3.06
Rot. Bonds5

About N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide

N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (PubChem CID 176849049) has the molecular formula C22H25F2N3O3S and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
PubChem CID176849049
Molecular FormulaC22H25F2N3O3S
Molecular Weight449.52 g/mol
Exact Mass449.16
IUPAC NameN-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ncccc2-c2c(F)cccc2F)CC1
InChIInChI=1S/C22H25F2N3O3S/c1-31(29,30)26-14-5-4-11-27(12-9-14)22(28)17-13-16(17)21-15(6-3-10-25-21)20-18(23)7-2-8-19(20)24/h2-3,6-8,10,14,16-17,26H,4-5,9,11-13H2,1H3/t14-,16-,17-/m1/s1
InChIKeyHEPGLWXTPBLSNJ-DJIMGWMZSA-N
XLogP3.06
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-[2-(2,6-difluorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848260
N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848956
N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849009
N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848621
N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848898
N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848445
N-[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848225
N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848672
N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176849086
N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848850
N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide
CID 176848728
N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848939

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The IUPAC name of N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (CID 176849049) is N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ncccc2-c2c(F)cccc2F)CC1.
What is the InChIKey of N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The InChIKey is HEPGLWXTPBLSNJ-DJIMGWMZSA-N. The full InChI is InChI=1S/C22H25F2N3O3S/c1-31(29,30)26-14-5-4-11-27(12-9-14)22(28)17-13-16(17)21-15(6-3-10-25-21)20-18(23)7-2-8-19(20)24/h2-3,6-8,10,14,16-17,26H,4-5,9,11-13H2,1H3/t14-,16-,17-/m1/s1.
What are the key properties of N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide has a molecular weight of 449.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is sourced from PubChem (CID 176849049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).