(4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile

C24H22ClFN4O2 — CID 6962519

IUPAC(4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2Cl)C(C#N)=C(N)O1
InChIInChI=1S/C24H22ClFN4O2/c1-15-21(22(19(14-27)23(28)32-15)18-4-2-3-5-20(18)25)24(31)30-12-10-29(11-13-30)17-8-6-16(26)7-9-17/h2-9,22H,10-13,28H2,1H3/t22-/m0/s1
InChIKeyQQYSJLQYSPWHEG-QFIPXVFZSA-N
MW452.92 g/mol
LogP3.91
Rot. Bonds3

About (4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile

(4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 6962519) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is (4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
PubChem CID6962519
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC Name(4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2Cl)C(C#N)=C(N)O1
InChIInChI=1S/C24H22ClFN4O2/c1-15-21(22(19(14-27)23(28)32-15)18-4-2-3-5-20(18)25)24(31)30-12-10-29(11-13-30)17-8-6-16(26)7-9-17/h2-9,22H,10-13,28H2,1H3/t22-/m0/s1
InChIKeyQQYSJLQYSPWHEG-QFIPXVFZSA-N
XLogP3.91
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Chloro-4-{5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-1,2-dihydropyridin-4-ylamino}benzonitrile
CID 118431064
(4S)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
CID 1377808
(4R)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
CID 1377809
(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 1507539
(4R)-2-amino-4-(2-chloro-6-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 1507540
2-amino-4-(3-bromophenyl)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-6-methyl-4H-pyran-3-carbonitrile
CID 2838768
2-amino-4-(3,4-dichlorophenyl)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-6-methyl-4H-pyran-3-carbonitrile
CID 2839020
2-amino-4-(4-bromophenyl)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-6-methyl-4H-pyran-3-carbonitrile
CID 2839605
2-amino-4-(2-chlorophenyl)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-6-methyl-4H-pyran-3-carbonitrile
CID 2839624
2-amino-4-(2-chloro-6-fluorophenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920277
(4R)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
CID 6962520
(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-methyl-N-phenyl-4H-pyran-3-carboxamide
CID 8610944

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (CID 6962519) is (4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2Cl)C(C#N)=C(N)O1.
What is the InChIKey of (4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is QQYSJLQYSPWHEG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-15-21(22(19(14-27)23(28)32-15)18-4-2-3-5-20(18)25)24(31)30-12-10-29(11-13-30)17-8-6-16(26)7-9-17/h2-9,22H,10-13,28H2,1H3/t22-/m0/s1.
What are the key properties of (4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
(4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile has a molecular weight of 452.92 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 6962519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).