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

C25H26ClN5O5 — CID 170939032

IUPAC4-[[(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
SMILESO=C(NCc1ccc(Cl)cc1)c1cc(O[C@H]2CCN3C(=O)OC[C@@H]3C2)c(-c2cnn(CCO)c2)cn1
InChIInChI=1S/C25H26ClN5O5/c26-18-3-1-16(2-4-18)11-28-24(33)22-10-23(21(13-27-22)17-12-29-30(14-17)7-8-32)36-20-5-6-31-19(9-20)15-35-25(31)34/h1-4,10,12-14,19-20,32H,5-9,11,15H2,(H,28,33)/t19-,20-/m0/s1
InChIKeyCVOMXZZDKSUYBP-PMACEKPBSA-N
MW511.97 g/mol
LogP2.88
Rot. Bonds8

About 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

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 (PubChem CID 170939032) has the molecular formula C25H26ClN5O5 and a molecular weight of 511.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID170939032
Molecular FormulaC25H26ClN5O5
Molecular Weight511.97 g/mol
Exact Mass511.16
IUPAC Name4-[[(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
SMILESO=C(NCc1ccc(Cl)cc1)c1cc(O[C@H]2CCN3C(=O)OC[C@@H]3C2)c(-c2cnn(CCO)c2)cn1
InChIInChI=1S/C25H26ClN5O5/c26-18-3-1-16(2-4-18)11-28-24(33)22-10-23(21(13-27-22)17-12-29-30(14-17)7-8-32)36-20-5-6-31-19(9-20)15-35-25(31)34/h1-4,10,12-14,19-20,32H,5-9,11,15H2,(H,28,33)/t19-,20-/m0/s1
InChIKeyCVOMXZZDKSUYBP-PMACEKPBSA-N
XLogP2.88
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 170938966
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-(2-methyl-1,3-thiazol-5-yl)pyridine-2-carboxamide
CID 170938938
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-ethynylpyridine-2-carboxamide
CID 170938985
4-[[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 170938834
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-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide
CID 170938810
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-[[(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
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
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-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]pyridine-2-carboxamide
CID 170939012
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1ccc(Cl)cc1)c1cc(O[C@H]2CCN3C(=O)OC[C@@H]3C2)c(-c2cnn(CCO)c2)cn1.
What is the InChIKey of 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?
The InChIKey is CVOMXZZDKSUYBP-PMACEKPBSA-N. The full InChI is InChI=1S/C25H26ClN5O5/c26-18-3-1-16(2-4-18)11-28-24(33)22-10-23(21(13-27-22)17-12-29-30(14-17)7-8-32)36-20-5-6-31-19(9-20)15-35-25(31)34/h1-4,10,12-14,19-20,32H,5-9,11,15H2,(H,28,33)/t19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 511.97 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170939032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).