N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide

C21H25ClF2N4O2 — CID 44565277

IUPACN-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C21H25ClF2N4O2/c1-20(2,26-11-19(30)28-12-21(23,24)8-15(28)10-25)9-18(29)27-17-7-16(17)13-4-3-5-14(22)6-13/h3-6,15-17,26H,7-9,11-12H2,1-2H3,(H,27,29)/t15-,16+,17-/m0/s1
InChIKeyBTGXNIALOLYGDP-BBWFWOEESA-N
MW438.91 g/mol
LogP2.83
Rot. Bonds7

About N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide

N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide (PubChem CID 44565277) has the molecular formula C21H25ClF2N4O2 and a molecular weight of 438.91 g/mol. Its IUPAC name is N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
PubChem CID44565277
Molecular FormulaC21H25ClF2N4O2
Molecular Weight438.91 g/mol
Exact Mass438.16
IUPAC NameN-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C21H25ClF2N4O2/c1-20(2,26-11-19(30)28-12-21(23,24)8-15(28)10-25)9-18(29)27-17-7-16(17)13-4-3-5-14(22)6-13/h3-6,15-17,26H,7-9,11-12H2,1-2H3,(H,27,29)/t15-,16+,17-/m0/s1
InChIKeyBTGXNIALOLYGDP-BBWFWOEESA-N
XLogP2.83
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
The IUPAC name of N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide (CID 44565277) is N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide.
What is the SMILES notation for N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
The canonical SMILES for N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide is CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
The InChIKey is BTGXNIALOLYGDP-BBWFWOEESA-N. The full InChI is InChI=1S/C21H25ClF2N4O2/c1-20(2,26-11-19(30)28-12-21(23,24)8-15(28)10-25)9-18(29)27-17-7-16(17)13-4-3-5-14(22)6-13/h3-6,15-17,26H,7-9,11-12H2,1-2H3,(H,27,29)/t15-,16+,17-/m0/s1.
What are the key properties of N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide has a molecular weight of 438.91 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide is sourced from PubChem (CID 44565277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).