[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid

C24H25F6N5O4 — CID 87770081

IUPAC[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CC(O)N1CCc2c(nc(-c3cccc(F)c3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C24H25F6N5O4/c25-14-3-1-2-13(8-14)21-32-17-11-34(7-5-16(17)20(33-21)24(28,29)30)19(37)9-15(31-22(38)39)10-35-12-23(26,27)6-4-18(35)36/h1-3,8,15,19,31,37H,4-7,9-12H2,(H,38,39)/t15-,19?/m0/s1
InChIKeyWQMHMFDQPYKFNE-FUKCDUGKSA-N
MW561.48 g/mol
LogP3.26
Rot. Bonds7

About [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid

[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid (PubChem CID 87770081) has the molecular formula C24H25F6N5O4 and a molecular weight of 561.48 g/mol. Its IUPAC name is [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid
PubChem CID87770081
Molecular FormulaC24H25F6N5O4
Molecular Weight561.48 g/mol
Exact Mass561.18
IUPAC Name[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CC(O)N1CCc2c(nc(-c3cccc(F)c3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C24H25F6N5O4/c25-14-3-1-2-13(8-14)21-32-17-11-34(7-5-16(17)20(33-21)24(28,29)30)19(37)9-15(31-22(38)39)10-35-12-23(26,27)6-4-18(35)36/h1-3,8,15,19,31,37H,4-7,9-12H2,(H,38,39)/t15-,19?/m0/s1
InChIKeyWQMHMFDQPYKFNE-FUKCDUGKSA-N
XLogP3.26
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.48
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid (CID 87770081) is [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid is O=C(O)N[C@@H](CC(O)N1CCc2c(nc(-c3cccc(F)c3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O.
What is the InChIKey of [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid?
The InChIKey is WQMHMFDQPYKFNE-FUKCDUGKSA-N. The full InChI is InChI=1S/C24H25F6N5O4/c25-14-3-1-2-13(8-14)21-32-17-11-34(7-5-16(17)20(33-21)24(28,29)30)19(37)9-15(31-22(38)39)10-35-12-23(26,27)6-4-18(35)36/h1-3,8,15,19,31,37H,4-7,9-12H2,(H,38,39)/t15-,19?/m0/s1.
What are the key properties of [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid?
[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid has a molecular weight of 561.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(3-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 87770081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).