(2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide

C19H18F3N5O — CID 69480013

IUPAC(2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C#N)c(F)c2)[C@@H](C)CN1C(=O)Nc1ccnc(F)c1
InChIInChI=1S/C19H18F3N5O/c1-11-10-27(19(28)25-13-3-4-24-18(22)5-13)12(2)9-26(11)14-6-16(20)15(8-23)17(21)7-14/h3-7,11-12H,9-10H2,1-2H3,(H,24,25,28)/t11-,12+/m0/s1
InChIKeyYXNGFKYYCBMNLO-NWDGAFQWSA-N
MW389.38 g/mol
LogP3.50
Rot. Bonds2

About (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide

(2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 69480013) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
PubChem CID69480013
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name(2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C#N)c(F)c2)[C@@H](C)CN1C(=O)Nc1ccnc(F)c1
InChIInChI=1S/C19H18F3N5O/c1-11-10-27(19(28)25-13-3-4-24-18(22)5-13)12(2)9-26(11)14-6-16(20)15(8-23)17(21)7-14/h3-7,11-12H,9-10H2,1-2H3,(H,24,25,28)/t11-,12+/m0/s1
InChIKeyYXNGFKYYCBMNLO-NWDGAFQWSA-N
XLogP3.50
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

(2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid
CID 68693203
5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 11554146
(2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
CID 69107964
(2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 10320641
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride
CID 11539736
(2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
CID 56962750
7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
CID 146590826
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
CID 139900039
4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-thiophen-2-ylpiperazine-1-carboxamide
CID 18753351
N-(3-cyano-4-fluorophenyl)-6-methyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 155778258
2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 74380233
N-(3-cyanophenyl)-3,5-dimethylpiperazine-1-carboxamide
CID 63872709

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide (CID 69480013) is (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide is C[C@@H]1CN(c2cc(F)c(C#N)c(F)c2)[C@@H](C)CN1C(=O)Nc1ccnc(F)c1.
What is the InChIKey of (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is YXNGFKYYCBMNLO-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H18F3N5O/c1-11-10-27(19(28)25-13-3-4-24-18(22)5-13)12(2)9-26(11)14-6-16(20)15(8-23)17(21)7-14/h3-7,11-12H,9-10H2,1-2H3,(H,24,25,28)/t11-,12+/m0/s1.
What are the key properties of (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
(2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 389.38 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 69480013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).