(4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C21H20FN3O3 — CID 1396692

IUPAC(4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1C[C@@H]1CCCO1)[C@@H](c1cccc(F)c1)C(C#N)=C(N)O2
InChIInChI=1S/C21H20FN3O3/c1-12-8-17-19(21(26)25(12)11-15-6-3-7-27-15)18(16(10-23)20(24)28-17)13-4-2-5-14(22)9-13/h2,4-5,8-9,15,18H,3,6-7,11,24H2,1H3/t15-,18-/m0/s1
InChIKeyZYLUYHNECDPIQX-YJBOKZPZSA-N
MW381.41 g/mol
LogP2.69
Rot. Bonds3

About (4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile

(4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 1396692) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID1396692
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name(4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1C[C@@H]1CCCO1)[C@@H](c1cccc(F)c1)C(C#N)=C(N)O2
InChIInChI=1S/C21H20FN3O3/c1-12-8-17-19(21(26)25(12)11-15-6-3-7-27-15)18(16(10-23)20(24)28-17)13-4-2-5-14(22)9-13/h2,4-5,8-9,15,18H,3,6-7,11,24H2,1H3/t15-,18-/m0/s1
InChIKeyZYLUYHNECDPIQX-YJBOKZPZSA-N
XLogP2.69
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-amino-6-(3-(diethylamino)propyl)-7-methyl-5-oxo-4-phenyl-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661945
2-amino-4-benzyl-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 666721
2-amino-4-(2-fluorophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 667387
2-amino-4-(3-fluorophenyl)-7-methyl-6-(2-morpholinoethyl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3815636
2-amino-4-(4-isopropylphenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4888550
methyl 2-amino-7-methyl-5-oxo-4-phenyl-6-(tetrahydrofuran-2-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 666370
(R)-2-amino-4-(o-fluorophenyl)-7-methyl-6-(2-morpholinoethyl)-5-oxo-1-oxa-6-aza-5,6-dihydro-4H-naphthalene-3-carbonitrile
CID 1878368
2-amino-6-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3457057
2-amino-4-(2-fluorophenyl)-7-methyl-6-(2-morpholinoethyl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3734489
2-amino-6-(2-(dimethylamino)ethyl)-4-(4-fluorophenyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3773637
2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(tetrahydrofuran-2-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3977692
2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-((tetrahydrofuran-2-yl)methyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4040194

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 1396692) is (4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)n1C[C@@H]1CCCO1)[C@@H](c1cccc(F)c1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is ZYLUYHNECDPIQX-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-12-8-17-19(21(26)25(12)11-15-6-3-7-27-15)18(16(10-23)20(24)28-17)13-4-2-5-14(22)9-13/h2,4-5,8-9,15,18H,3,6-7,11,24H2,1H3/t15-,18-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
(4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 381.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 1396692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).