4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

C31H21ClF3N5O5S — CID 167387028

IUPAC4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H21ClF3N5O5S/c1-17(39-29-25-22(41)14-15-36-28(25)37-16-38-29)27-26(32)21-8-5-9-23(24(21)30(42)40(27)18-6-3-2-4-7-18)46(43,44)20-12-10-19(11-13-20)45-31(33,34)35/h2-17H,1H3,(H2,36,37,38,39,41)/t17-/m0/s1
InChIKeyQUQIWAKDQLHXKI-KRWDZBQOSA-N
MW668.05 g/mol
LogP6.18
Rot. Bonds7

About 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 167387028) has the molecular formula C31H21ClF3N5O5S and a molecular weight of 668.05 g/mol. Its IUPAC name is 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
PubChem CID167387028
Molecular FormulaC31H21ClF3N5O5S
Molecular Weight668.05 g/mol
Exact Mass667.09
IUPAC Name4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H21ClF3N5O5S/c1-17(39-29-25-22(41)14-15-36-28(25)37-16-38-29)27-26(32)21-8-5-9-23(24(21)30(42)40(27)18-6-3-2-4-7-18)46(43,44)20-12-10-19(11-13-20)45-31(33,34)35/h2-17H,1H3,(H2,36,37,38,39,41)/t17-/m0/s1
InChIKeyQUQIWAKDQLHXKI-KRWDZBQOSA-N
XLogP6.18
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.05
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 167387028) is 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is QUQIWAKDQLHXKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H21ClF3N5O5S/c1-17(39-29-25-22(41)14-15-36-28(25)37-16-38-29)27-26(32)21-8-5-9-23(24(21)30(42)40(27)18-6-3-2-4-7-18)46(43,44)20-12-10-19(11-13-20)45-31(33,34)35/h2-17H,1H3,(H2,36,37,38,39,41)/t17-/m0/s1.
What are the key properties of 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 668.05 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 167387028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).