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

C21H26ClFN4O2 — CID 42636924

IUPACN-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C21H26ClFN4O2/c1-21(2,25-11-20(29)27-12-15(23)7-16(27)10-24)9-19(28)26-18-8-17(18)13-4-3-5-14(22)6-13/h3-6,15-18,25H,7-9,11-12H2,1-2H3,(H,26,28)/t15-,16-,17+,18-/m0/s1
InChIKeyAMXXUGYFUBHRPW-FJIDUMEYSA-N
MW420.92 g/mol
LogP2.53
Rot. Bonds7

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

N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide (PubChem CID 42636924) has the molecular formula C21H26ClFN4O2 and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
PubChem CID42636924
Molecular FormulaC21H26ClFN4O2
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC NameN-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C21H26ClFN4O2/c1-21(2,25-11-20(29)27-12-15(23)7-16(27)10-24)9-19(28)26-18-8-17(18)13-4-3-5-14(22)6-13/h3-6,15-18,25H,7-9,11-12H2,1-2H3,(H,26,28)/t15-,16-,17+,18-/m0/s1
InChIKeyAMXXUGYFUBHRPW-FJIDUMEYSA-N
XLogP2.53
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
The IUPAC name of N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide (CID 42636924) is N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide.
What is the SMILES notation for N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
The canonical SMILES for N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide is CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
The InChIKey is AMXXUGYFUBHRPW-FJIDUMEYSA-N. The full InChI is InChI=1S/C21H26ClFN4O2/c1-21(2,25-11-20(29)27-12-15(23)7-16(27)10-24)9-19(28)26-18-8-17(18)13-4-3-5-14(22)6-13/h3-6,15-18,25H,7-9,11-12H2,1-2H3,(H,26,28)/t15-,16-,17+,18-/m0/s1.
What are the key properties of N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide has a molecular weight of 420.92 g/mol, XLogP of 2.53, 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,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide is sourced from PubChem (CID 42636924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).