(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide

C16H16F3N7O — CID 78321498

IUPAC(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide
SMILESN#CC1(NC(=O)[C@H](Cc2nn[nH]n2)N[C@@H](c2ccc(F)cc2)C(F)F)CC1
InChIInChI=1S/C16H16F3N7O/c17-10-3-1-9(2-4-10)13(14(18)19)21-11(7-12-23-25-26-24-12)15(27)22-16(8-20)5-6-16/h1-4,11,13-14,21H,5-7H2,(H,22,27)(H,23,24,25,26)/t11-,13-/m0/s1
InChIKeyJCQRRAUZUVYYLV-AAEUAGOBSA-N
MW379.35 g/mol
LogP1.02
Rot. Bonds8

About (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide

(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide (PubChem CID 78321498) has the molecular formula C16H16F3N7O and a molecular weight of 379.35 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide
PubChem CID78321498
Molecular FormulaC16H16F3N7O
Molecular Weight379.35 g/mol
Exact Mass379.14
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide
SMILESN#CC1(NC(=O)[C@H](Cc2nn[nH]n2)N[C@@H](c2ccc(F)cc2)C(F)F)CC1
InChIInChI=1S/C16H16F3N7O/c17-10-3-1-9(2-4-10)13(14(18)19)21-11(7-12-23-25-26-24-12)15(27)22-16(8-20)5-6-16/h1-4,11,13-14,21H,5-7H2,(H,22,27)(H,23,24,25,26)/t11-,13-/m0/s1
InChIKeyJCQRRAUZUVYYLV-AAEUAGOBSA-N
XLogP1.02
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide
CID 58869054
(2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11858045
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 23626706
N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 75304222
1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile
CID 162237255
(2R)-N-(1-cyanocyclopropyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 11858046
(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972865
(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-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11858301
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 67547957
N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972279
(2R)-N-(1-cyanocyclopropyl)-3-piperidin-1-ylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11712634

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide (CID 78321498) is (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide is N#CC1(NC(=O)[C@H](Cc2nn[nH]n2)N[C@@H](c2ccc(F)cc2)C(F)F)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide?
The InChIKey is JCQRRAUZUVYYLV-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H16F3N7O/c17-10-3-1-9(2-4-10)13(14(18)19)21-11(7-12-23-25-26-24-12)15(27)22-16(8-20)5-6-16/h1-4,11,13-14,21H,5-7H2,(H,22,27)(H,23,24,25,26)/t11-,13-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide?
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide has a molecular weight of 379.35 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide is sourced from PubChem (CID 78321498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).