(5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C19H19FN4O2 — CID 95578491

IUPAC(5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)n1cc(C#N)cc1NC(=O)[C@@H]1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C19H19FN4O2/c1-19(2,3)24-11-12(10-21)7-17(24)22-18(25)16-9-15(23-26-16)13-5-4-6-14(20)8-13/h4-8,11,16H,9H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyIGPOHXAEZOHSSH-INIZCTEOSA-N
MW354.39 g/mol
LogP3.39
Rot. Bonds3

About (5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 95578491) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is (5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID95578491
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name(5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)n1cc(C#N)cc1NC(=O)[C@@H]1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C19H19FN4O2/c1-19(2,3)24-11-12(10-21)7-17(24)22-18(25)16-9-15(23-26-16)13-5-4-6-14(20)8-13/h4-8,11,16H,9H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyIGPOHXAEZOHSSH-INIZCTEOSA-N
XLogP3.39
TPSA79.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamidophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068886
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CID 95234586
(5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94188814
(5S)-3-(3-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51940815
3-(3-fluorophenyl)-N-(2-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068940
3-(3-fluorophenyl)-N-(2-methylimidazo[1,2-a]pyridin-6-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51132367
3-(3-fluorophenyl)-N-(5-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47028518
N-cyclohexyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427951
N-(3-chloro-2-fluorophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427461
3-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071663
N-(5-chloro-2-methylphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427536
3-(3-fluorophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071660

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 95578491) is (5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CC(C)(C)n1cc(C#N)cc1NC(=O)[C@@H]1CC(c2cccc(F)c2)=NO1.
What is the InChIKey of (5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is IGPOHXAEZOHSSH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-19(2,3)24-11-12(10-21)7-17(24)22-18(25)16-9-15(23-26-16)13-5-4-6-14(20)8-13/h4-8,11,16H,9H2,1-3H3,(H,22,25)/t16-/m0/s1.
What are the key properties of (5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 95578491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).