(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide

C22H23F3N4O — CID 67391817

IUPAC(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide
SMILESCCC[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)c1ccccn1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H23F3N4O/c1-2-5-17(20(30)29-21(14-26)11-12-21)28-19(15-7-9-16(23)10-8-15)22(24,25)18-6-3-4-13-27-18/h3-4,6-10,13,17,19,28H,2,5,11-12H2,1H3,(H,29,30)/t17-,19-/m0/s1
InChIKeyLNVUNBPLAKGXKI-HKUYNNGSSA-N
MW416.45 g/mol
LogP3.98
Rot. Bonds9

About (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide

(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide (PubChem CID 67391817) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide
PubChem CID67391817
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide
SMILESCCC[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)c1ccccn1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H23F3N4O/c1-2-5-17(20(30)29-21(14-26)11-12-21)28-19(15-7-9-16(23)10-8-15)22(24,25)18-6-3-4-13-27-18/h3-4,6-10,13,17,19,28H,2,5,11-12H2,1H3,(H,29,30)/t17-,19-/m0/s1
InChIKeyLNVUNBPLAKGXKI-HKUYNNGSSA-N
XLogP3.98
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide (CID 67391817) is (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide is CCC[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)c1ccccn1)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide?
The InChIKey is LNVUNBPLAKGXKI-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-2-5-17(20(30)29-21(14-26)11-12-21)28-19(15-7-9-16(23)10-8-15)22(24,25)18-6-3-4-13-27-18/h3-4,6-10,13,17,19,28H,2,5,11-12H2,1H3,(H,29,30)/t17-,19-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide has a molecular weight of 416.45 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-pyridin-2-ylethyl]amino]pentanamide is sourced from PubChem (CID 67391817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).