[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid

C21H17F2N3O3 — CID 67497141

IUPAC[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)Nc1cccc(-c2ccncc2)c1
InChIInChI=1S/C21H17F2N3O3/c22-17-5-4-13(10-18(17)23)11-19(26-21(28)29)20(27)25-16-3-1-2-15(12-16)14-6-8-24-9-7-14/h1-10,12,19,26H,11H2,(H,25,27)(H,28,29)/t19-/m0/s1
InChIKeyCPJOQLBOIAJBPW-IBGZPJMESA-N
MW397.38 g/mol
LogP3.84
Rot. Bonds6

About [(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid

[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid (PubChem CID 67497141) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is [(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid
PubChem CID67497141
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)Nc1cccc(-c2ccncc2)c1
InChIInChI=1S/C21H17F2N3O3/c22-17-5-4-13(10-18(17)23)11-19(26-21(28)29)20(27)25-16-3-1-2-15(12-16)14-6-8-24-9-7-14/h1-10,12,19,26H,11H2,(H,25,27)(H,28,29)/t19-/m0/s1
InChIKeyCPJOQLBOIAJBPW-IBGZPJMESA-N
XLogP3.84
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid
CID 77407475
tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate
CID 67496892
[(2S)-3-(4-fluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]carbamic acid
CID 67496659
[(2R)-1-oxo-3-phenyl-1-[(5-pyridin-4-yl-2-pyridinyl)amino]propan-2-yl]carbamic acid
CID 141165087
ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride
CID 67497484
(2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid
CID 162376820
(2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-pyridin-4-ylpropanamide
CID 10248837
(2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide
CID 67496533
(2R)-3-(3,4-difluorophenyl)-N-methyl-2-(methylamino)propanamide
CID 10561294
N-(3-pyridin-4-ylphenyl)pyridine-4-carboxamide
CID 166320523
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid
CID 90386915

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid (CID 67497141) is [(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)Nc1cccc(-c2ccncc2)c1.
What is the InChIKey of [(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid?
The InChIKey is CPJOQLBOIAJBPW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17F2N3O3/c22-17-5-4-13(10-18(17)23)11-19(26-21(28)29)20(27)25-16-3-1-2-15(12-16)14-6-8-24-9-7-14/h1-10,12,19,26H,11H2,(H,25,27)(H,28,29)/t19-/m0/s1.
What are the key properties of [(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid?
[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid has a molecular weight of 397.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid is sourced from PubChem (CID 67497141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).