4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide

C19H22FN3O2 — CID 97226208

IUPAC4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
SMILESCC(C)CN(C[C@@H](O)c1ccc(F)cc1)C(=O)c1cc(C#N)cn1C
InChIInChI=1S/C19H22FN3O2/c1-13(2)10-23(12-18(24)15-4-6-16(20)7-5-15)19(25)17-8-14(9-21)11-22(17)3/h4-8,11,13,18,24H,10,12H2,1-3H3/t18-/m1/s1
InChIKeySYYQCLXIBXCFBQ-GOSISDBHSA-N
MW343.40 g/mol
LogP2.87
Rot. Bonds6

About 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide

4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide (PubChem CID 97226208) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
PubChem CID97226208
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
SMILESCC(C)CN(C[C@@H](O)c1ccc(F)cc1)C(=O)c1cc(C#N)cn1C
InChIInChI=1S/C19H22FN3O2/c1-13(2)10-23(12-18(24)15-4-6-16(20)7-5-15)19(25)17-8-14(9-21)11-22(17)3/h4-8,11,13,18,24H,10,12H2,1-3H3/t18-/m1/s1
InChIKeySYYQCLXIBXCFBQ-GOSISDBHSA-N
XLogP2.87
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide
CID 111911928
3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 138995809
N-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 97082451
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-oxazole-5-carboxamide
CID 71968911
4-amino-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)pentanamide;hydrochloride
CID 120562857
N-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 71860276
4-fluoro-N,N-bis(2-methylpropyl)benzamide
CID 17386163
4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
CID 61113965
2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile
CID 110912728
1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)urea
CID 95772319
4-bromo-N-ethyl-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
CID 43432093
2-[(4-acetyl-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 62032815

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide (CID 97226208) is 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide is CC(C)CN(C[C@@H](O)c1ccc(F)cc1)C(=O)c1cc(C#N)cn1C.
What is the InChIKey of 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide?
The InChIKey is SYYQCLXIBXCFBQ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-13(2)10-23(12-18(24)15-4-6-16(20)7-5-15)19(25)17-8-14(9-21)11-22(17)3/h4-8,11,13,18,24H,10,12H2,1-3H3/t18-/m1/s1.
What are the key properties of 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide?
4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide has a molecular weight of 343.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide is sourced from PubChem (CID 97226208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).