(2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide

C23H25F3N4O — CID 67298382

IUPAC(2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide
SMILESCCC[C@H](NC1(C#N)CC1)C(=O)N[C@@H](c1ccc(-c2ccnc(C)c2)cc1)C(F)(F)F
InChIInChI=1S/C23H25F3N4O/c1-3-4-19(30-22(14-27)10-11-22)21(31)29-20(23(24,25)26)17-7-5-16(6-8-17)18-9-12-28-15(2)13-18/h5-9,12-13,19-20,30H,3-4,10-11H2,1-2H3,(H,29,31)/t19-,20-/m0/s1
InChIKeyDRFPMNYUOIDMNK-PMACEKPBSA-N
MW430.47 g/mol
LogP4.59
Rot. Bonds8

About (2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide

(2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide (PubChem CID 67298382) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is (2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide
PubChem CID67298382
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name(2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide
SMILESCCC[C@H](NC1(C#N)CC1)C(=O)N[C@@H](c1ccc(-c2ccnc(C)c2)cc1)C(F)(F)F
InChIInChI=1S/C23H25F3N4O/c1-3-4-19(30-22(14-27)10-11-22)21(31)29-20(23(24,25)26)17-7-5-16(6-8-17)18-9-12-28-15(2)13-18/h5-9,12-13,19-20,30H,3-4,10-11H2,1-2H3,(H,29,31)/t19-,20-/m0/s1
InChIKeyDRFPMNYUOIDMNK-PMACEKPBSA-N
XLogP4.59
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide?
The IUPAC name of (2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide (CID 67298382) is (2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide.
What is the SMILES notation for (2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide?
The canonical SMILES for (2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide is CCC[C@H](NC1(C#N)CC1)C(=O)N[C@@H](c1ccc(-c2ccnc(C)c2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide?
The InChIKey is DRFPMNYUOIDMNK-PMACEKPBSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-3-4-19(30-22(14-27)10-11-22)21(31)29-20(23(24,25)26)17-7-5-16(6-8-17)18-9-12-28-15(2)13-18/h5-9,12-13,19-20,30H,3-4,10-11H2,1-2H3,(H,29,31)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide?
(2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide has a molecular weight of 430.47 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-cyanocyclopropyl)amino]-N-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]pentanamide is sourced from PubChem (CID 67298382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).