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

C24H22F2N4O2 — CID 42564356

IUPAC(4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2cccc(F)c2)C(C#N)=C(N)O1
InChIInChI=1S/C24H22F2N4O2/c1-15-21(22(20(14-27)23(28)32-15)16-3-2-4-18(26)13-16)24(31)30-11-9-29(10-12-30)19-7-5-17(25)6-8-19/h2-8,13,22H,9-12,28H2,1H3/t22-/m1/s1
InChIKeyCUWDHABFDJRMKV-JOCHJYFZSA-N
MW436.46 g/mol
LogP3.40
Rot. Bonds3

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

(4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 42564356) has the molecular formula C24H22F2N4O2 and a molecular weight of 436.46 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
PubChem CID42564356
Molecular FormulaC24H22F2N4O2
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name(4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2cccc(F)c2)C(C#N)=C(N)O1
InChIInChI=1S/C24H22F2N4O2/c1-15-21(22(20(14-27)23(28)32-15)16-3-2-4-18(26)13-16)24(31)30-11-9-29(10-12-30)19-7-5-17(25)6-8-19/h2-8,13,22H,9-12,28H2,1H3/t22-/m1/s1
InChIKeyCUWDHABFDJRMKV-JOCHJYFZSA-N
XLogP3.40
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile with MolForge

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Related Compounds

(4R)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
CID 1377809
propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3156182
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate
CID 169391400
(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
CID 7831972
benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 171987305
ethyl 6-amino-5-cyano-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391155
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390614
(3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 28723150
ethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate
CID 169390738
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pyrrolidin-1-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390951

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (CID 42564356) is (4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-fluorophenyl)-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](c2cccc(F)c2)C(C#N)=C(N)O1.
What is the InChIKey of (4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is CUWDHABFDJRMKV-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22F2N4O2/c1-15-21(22(20(14-27)23(28)32-15)16-3-2-4-18(26)13-16)24(31)30-11-9-29(10-12-30)19-7-5-17(25)6-8-19/h2-8,13,22H,9-12,28H2,1H3/t22-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
(4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile has a molecular weight of 436.46 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 42564356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).