3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile

C28H26F4N6O2 — CID 57378808

IUPAC3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
SMILESC[C@H](Nc1nc2c(c(=O)n1N1CCCC1)CN(C(=O)c1ccc(C#N)cc1F)CC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H26F4N6O2/c1-17(19-5-7-20(8-6-19)28(30,31)32)34-27-35-24-10-13-36(25(39)21-9-4-18(15-33)14-23(21)29)16-22(24)26(40)38(27)37-11-2-3-12-37/h4-9,14,17H,2-3,10-13,16H2,1H3,(H,34,35)/t17-/m0/s1
InChIKeyUKUPQDJSUUDRIY-KRWDZBQOSA-N
MW554.55 g/mol
LogP4.38
Rot. Bonds5

About 3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile

3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile (PubChem CID 57378808) has the molecular formula C28H26F4N6O2 and a molecular weight of 554.55 g/mol. Its IUPAC name is 3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
PubChem CID57378808
Molecular FormulaC28H26F4N6O2
Molecular Weight554.55 g/mol
Exact Mass554.21
IUPAC Name3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
SMILESC[C@H](Nc1nc2c(c(=O)n1N1CCCC1)CN(C(=O)c1ccc(C#N)cc1F)CC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H26F4N6O2/c1-17(19-5-7-20(8-6-19)28(30,31)32)34-27-35-24-10-13-36(25(39)21-9-4-18(15-33)14-23(21)29)16-22(24)26(40)38(27)37-11-2-3-12-37/h4-9,14,17H,2-3,10-13,16H2,1H3,(H,34,35)/t17-/m0/s1
InChIKeyUKUPQDJSUUDRIY-KRWDZBQOSA-N
XLogP4.38
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile (CID 57378808) is 3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile is C[C@H](Nc1nc2c(c(=O)n1N1CCCC1)CN(C(=O)c1ccc(C#N)cc1F)CC2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile?
The InChIKey is UKUPQDJSUUDRIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26F4N6O2/c1-17(19-5-7-20(8-6-19)28(30,31)32)34-27-35-24-10-13-36(25(39)21-9-4-18(15-33)14-23(21)29)16-22(24)26(40)38(27)37-11-2-3-12-37/h4-9,14,17H,2-3,10-13,16H2,1H3,(H,34,35)/t17-/m0/s1.
What are the key properties of 3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile?
3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile has a molecular weight of 554.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile is sourced from PubChem (CID 57378808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).