1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

C17H11ClF4N4O — CID 156541989

IUPAC1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(NC2C[C@@H]2F)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl
InChIInChI=1S/C17H11ClF4N4O/c18-9-3-1-2-4-12(9)26-15-8(5-6-13(24-15)17(20,21)22)14(25-16(26)27)23-11-7-10(11)19/h1-6,10-11H,7H2,(H,23,25,27)/t10-,11?/m0/s1
InChIKeyGYESABLLTMWWPD-VUWPPUDQSA-N
MW398.75 g/mol
LogP3.98
Rot. Bonds3

About 1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 156541989) has the molecular formula C17H11ClF4N4O and a molecular weight of 398.75 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID156541989
Molecular FormulaC17H11ClF4N4O
Molecular Weight398.75 g/mol
Exact Mass398.06
IUPAC Name1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(NC2C[C@@H]2F)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl
InChIInChI=1S/C17H11ClF4N4O/c18-9-3-1-2-4-12(9)26-15-8(5-6-13(24-15)17(20,21)22)14(25-16(26)27)23-11-7-10(11)19/h1-6,10-11H,7H2,(H,23,25,27)/t10-,11?/m0/s1
InChIKeyGYESABLLTMWWPD-VUWPPUDQSA-N
XLogP3.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.75
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (CID 156541989) is 1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is O=c1nc(NC2C[C@@H]2F)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is GYESABLLTMWWPD-VUWPPUDQSA-N. The full InChI is InChI=1S/C17H11ClF4N4O/c18-9-3-1-2-4-12(9)26-15-8(5-6-13(24-15)17(20,21)22)14(25-16(26)27)23-11-7-10(11)19/h1-6,10-11H,7H2,(H,23,25,27)/t10-,11?/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 398.75 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[[(2S)-2-fluorocyclopropyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 156541989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).