(2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C20H19F4N5O3S — CID 11858301

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccncn2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C20H19F4N5O3S/c21-14-3-1-13(2-4-14)17(20(22,23)24)28-16(18(30)29-19(11-25)6-7-19)10-33(31,32)9-15-5-8-26-12-27-15/h1-5,8,12,16-17,28H,6-7,9-10H2,(H,29,30)/t16-,17-/m0/s1
InChIKeyKBNQFTDMCPBHLE-IRXDYDNUSA-N
MW485.46 g/mol
LogP1.96
Rot. Bonds9

About (2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 11858301) has the molecular formula C20H19F4N5O3S and a molecular weight of 485.46 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID11858301
Molecular FormulaC20H19F4N5O3S
Molecular Weight485.46 g/mol
Exact Mass485.11
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccncn2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C20H19F4N5O3S/c21-14-3-1-13(2-4-14)17(20(22,23)24)28-16(18(30)29-19(11-25)6-7-19)10-33(31,32)9-15-5-8-26-12-27-15/h1-5,8,12,16-17,28H,6-7,9-10H2,(H,29,30)/t16-,17-/m0/s1
InChIKeyKBNQFTDMCPBHLE-IRXDYDNUSA-N
XLogP1.96
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11155952
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 67547957
(2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11858045
N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 75304222
N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 87221091
(2R)-N-(1-cyanocyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
CID 23648284
(2R)-N-(1-cyanocyclopropyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 11858046
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 23626706
N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66995456
N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972279
(2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11857964
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide
CID 11857891

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 11858301) is (2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccncn2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is KBNQFTDMCPBHLE-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H19F4N5O3S/c21-14-3-1-13(2-4-14)17(20(22,23)24)28-16(18(30)29-19(11-25)6-7-19)10-33(31,32)9-15-5-8-26-12-27-15/h1-5,8,12,16-17,28H,6-7,9-10H2,(H,29,30)/t16-,17-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 485.46 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 11858301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).