(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C25H21ClF2N6O4 — CID 167363928

IUPAC(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OC[C@@H]2C[C@@H](Oc3cc4c(=O)n(Cc5ccc(Cl)cc5)cnc4nc3-c3cnn(C(F)F)c3)CCN12
InChIInChI=1S/C25H21ClF2N6O4/c26-16-3-1-14(2-4-16)10-32-13-29-22-19(23(32)35)8-20(21(31-22)15-9-30-34(11-15)24(27)28)38-18-5-6-33-17(7-18)12-37-25(33)36/h1-4,8-9,11,13,17-18,24H,5-7,10,12H2/t17-,18-/m0/s1
InChIKeyTTXRNUQRABCOBS-ROUUACIJSA-N
MW542.93 g/mol
LogP4.11
Rot. Bonds6

About (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 167363928) has the molecular formula C25H21ClF2N6O4 and a molecular weight of 542.93 g/mol. Its IUPAC name is (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID167363928
Molecular FormulaC25H21ClF2N6O4
Molecular Weight542.93 g/mol
Exact Mass542.13
IUPAC Name(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OC[C@@H]2C[C@@H](Oc3cc4c(=O)n(Cc5ccc(Cl)cc5)cnc4nc3-c3cnn(C(F)F)c3)CCN12
InChIInChI=1S/C25H21ClF2N6O4/c26-16-3-1-14(2-4-16)10-32-13-29-22-19(23(32)35)8-20(21(31-22)15-9-30-34(11-15)24(27)28)38-18-5-6-33-17(7-18)12-37-25(33)36/h1-4,8-9,11,13,17-18,24H,5-7,10,12H2/t17-,18-/m0/s1
InChIKeyTTXRNUQRABCOBS-ROUUACIJSA-N
XLogP4.11
TPSA104.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.93
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-6-[1-(difluoromethyl)pyrazol-4-yl]-2-(2-hydroxyethoxy)pyridine-3-carboxamide
CID 164535992
5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-6-[1-(difluoromethyl)pyrazol-4-yl]-2-(2-fluoroethoxy)pyridine-3-carboxamide
CID 164536064
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519529
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-[1-(difluoromethyl)pyrazol-4-yl]-N-(methylsulfanylmethyl)pyridine-2-carboxamide
CID 170938838
2-amino-5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-4-[1-(difluoromethyl)pyrazol-4-yl]benzamide
CID 156794233
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyridine-2-carboxamide
CID 170939030
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519543
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-7-pyridin-3-ylquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519430
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyridine-2-carboxamide
CID 170939032
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519283
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-7-pyrrolo[1,2-a]pyrazin-7-ylquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519288
4-[[(2S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-2-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-[1-(difluoromethyl)pyrazol-4-yl]pyridine-2-carboxamide
CID 170938897

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 167363928) is (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is O=C1OC[C@@H]2C[C@@H](Oc3cc4c(=O)n(Cc5ccc(Cl)cc5)cnc4nc3-c3cnn(C(F)F)c3)CCN12.
What is the InChIKey of (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is TTXRNUQRABCOBS-ROUUACIJSA-N. The full InChI is InChI=1S/C25H21ClF2N6O4/c26-16-3-1-14(2-4-16)10-32-13-29-22-19(23(32)35)8-20(21(31-22)15-9-30-34(11-15)24(27)28)38-18-5-6-33-17(7-18)12-37-25(33)36/h1-4,8-9,11,13,17-18,24H,5-7,10,12H2/t17-,18-/m0/s1.
What are the key properties of (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 542.93 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 167363928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).