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

C28H27F4N5O3 — CID 66688869

IUPAC3-fluoro-4-[3-(2-methylpropoxy)-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
SMILESCC(C)COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2
InChIInChI=1S/C28H27F4N5O3/c1-16(2)15-40-37-26(39)22-14-36(25(38)21-9-4-18(13-33)12-23(21)29)11-10-24(22)35-27(37)34-17(3)19-5-7-20(8-6-19)28(30,31)32/h4-9,12,16-17H,10-11,14-15H2,1-3H3,(H,34,35)/t17-/m0/s1
InChIKeyRMCMJYMCJCVXLK-KRWDZBQOSA-N
MW557.55 g/mol
LogP4.73
Rot. Bonds7

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

3-fluoro-4-[3-(2-methylpropoxy)-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile (PubChem CID 66688869) has the molecular formula C28H27F4N5O3 and a molecular weight of 557.55 g/mol. Its IUPAC name is 3-fluoro-4-[3-(2-methylpropoxy)-4-oxo-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-[3-(2-methylpropoxy)-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
PubChem CID66688869
Molecular FormulaC28H27F4N5O3
Molecular Weight557.55 g/mol
Exact Mass557.21
IUPAC Name3-fluoro-4-[3-(2-methylpropoxy)-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
SMILESCC(C)COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2
InChIInChI=1S/C28H27F4N5O3/c1-16(2)15-40-37-26(39)22-14-36(25(38)21-9-4-18(13-33)12-23(21)29)11-10-24(22)35-27(37)34-17(3)19-5-7-20(8-6-19)28(30,31)32/h4-9,12,16-17H,10-11,14-15H2,1-3H3,(H,34,35)/t17-/m0/s1
InChIKeyRMCMJYMCJCVXLK-KRWDZBQOSA-N
XLogP4.73
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(2-methylpropoxy)-4-oxo-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-[3-(2-methylpropoxy)-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile (CID 66688869) is 3-fluoro-4-[3-(2-methylpropoxy)-4-oxo-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-[3-(2-methylpropoxy)-4-oxo-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-[3-(2-methylpropoxy)-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile is CC(C)COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2.
What is the InChIKey of 3-fluoro-4-[3-(2-methylpropoxy)-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile?
The InChIKey is RMCMJYMCJCVXLK-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H27F4N5O3/c1-16(2)15-40-37-26(39)22-14-36(25(38)21-9-4-18(13-33)12-23(21)29)11-10-24(22)35-27(37)34-17(3)19-5-7-20(8-6-19)28(30,31)32/h4-9,12,16-17H,10-11,14-15H2,1-3H3,(H,34,35)/t17-/m0/s1.
What are the key properties of 3-fluoro-4-[3-(2-methylpropoxy)-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile?
3-fluoro-4-[3-(2-methylpropoxy)-4-oxo-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 557.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(2-methylpropoxy)-4-oxo-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 66688869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).