2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one

C24H24F5N5O2 — CID 172612157

IUPAC2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cc([C@H]2C[C@@H](c3cc4c(=O)n(C)c(C(F)F)nc4c(C45CC(C(F)(F)F)(C4)C5)n3)CCO2)cn1
InChIInChI=1S/C24H24F5N5O2/c1-33-8-13(7-30-33)16-5-12(3-4-36-16)15-6-14-17(32-20(19(25)26)34(2)21(14)35)18(31-15)22-9-23(10-22,11-22)24(27,28)29/h6-8,12,16,19H,3-5,9-11H2,1-2H3/t12-,16+,22?,23?/m0/s1
InChIKeyBBASPSFZPJUIMU-RPZLZGPDSA-N
MW509.48 g/mol
LogP4.62
Rot. Bonds4

About 2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one

2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 172612157) has the molecular formula C24H24F5N5O2 and a molecular weight of 509.48 g/mol. Its IUPAC name is 2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID172612157
Molecular FormulaC24H24F5N5O2
Molecular Weight509.48 g/mol
Exact Mass509.19
IUPAC Name2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cc([C@H]2C[C@@H](c3cc4c(=O)n(C)c(C(F)F)nc4c(C45CC(C(F)(F)F)(C4)C5)n3)CCO2)cn1
InChIInChI=1S/C24H24F5N5O2/c1-33-8-13(7-30-33)16-5-12(3-4-36-16)15-6-14-17(32-20(19(25)26)34(2)21(14)35)18(31-15)22-9-23(10-22,11-22)24(27,28)29/h6-8,12,16,19H,3-5,9-11H2,1-2H3/t12-,16+,22?,23?/m0/s1
InChIKeyBBASPSFZPJUIMU-RPZLZGPDSA-N
XLogP4.62
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one (CID 172612157) is 2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one is Cn1cc([C@H]2C[C@@H](c3cc4c(=O)n(C)c(C(F)F)nc4c(C45CC(C(F)(F)F)(C4)C5)n3)CCO2)cn1.
What is the InChIKey of 2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BBASPSFZPJUIMU-RPZLZGPDSA-N. The full InChI is InChI=1S/C24H24F5N5O2/c1-33-8-13(7-30-33)16-5-12(3-4-36-16)15-6-14-17(32-20(19(25)26)34(2)21(14)35)18(31-15)22-9-23(10-22,11-22)24(27,28)29/h6-8,12,16,19H,3-5,9-11H2,1-2H3/t12-,16+,22?,23?/m0/s1.
What are the key properties of 2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one?
2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 509.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 172612157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).