methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate

C28H26F2N6O4 — CID 156519682

IUPACmethyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cc3c(=O)n(Cc4ccc(C#N)cc4)c(C)nc3cc2-c2cnn(C(F)F)c2)CC1
InChIInChI=1S/C28H26F2N6O4/c1-17-33-24-11-22(20-14-32-36(16-20)27(29)30)25(40-21-7-9-34(10-8-21)28(38)39-2)12-23(24)26(37)35(17)15-19-5-3-18(13-31)4-6-19/h3-6,11-12,14,16,21,27H,7-10,15H2,1-2H3
InChIKeyFPHNACDWJSUVDY-UHFFFAOYSA-N
MW548.55 g/mol
LogP4.49
Rot. Bonds6

About methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate

methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 156519682) has the molecular formula C28H26F2N6O4 and a molecular weight of 548.55 g/mol. Its IUPAC name is methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
PubChem CID156519682
Molecular FormulaC28H26F2N6O4
Molecular Weight548.55 g/mol
Exact Mass548.20
IUPAC Namemethyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cc3c(=O)n(Cc4ccc(C#N)cc4)c(C)nc3cc2-c2cnn(C(F)F)c2)CC1
InChIInChI=1S/C28H26F2N6O4/c1-17-33-24-11-22(20-14-32-36(16-20)27(29)30)25(40-21-7-9-34(10-8-21)28(38)39-2)12-23(24)26(37)35(17)15-19-5-3-18(13-31)4-6-19/h3-6,11-12,14,16,21,27H,7-10,15H2,1-2H3
InChIKeyFPHNACDWJSUVDY-UHFFFAOYSA-N
XLogP4.49
TPSA115.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 156794223
ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 156794210
ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate
CID 156794230
4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxo-7-pyrazolo[1,5-a]pyridin-2-ylquinazolin-3-yl]methyl]benzonitrile
CID 156519533
4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile
CID 156519402
(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
(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
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519449
N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide
CID 1456631
4-[4-(1-acetylpiperidin-4-yl)oxyphenyl]benzonitrile
CID 24732829
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-[(2,6-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
CID 82150674

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate?
The IUPAC name of methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate (CID 156519682) is methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate is COC(=O)N1CCC(Oc2cc3c(=O)n(Cc4ccc(C#N)cc4)c(C)nc3cc2-c2cnn(C(F)F)c2)CC1.
What is the InChIKey of methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate?
The InChIKey is FPHNACDWJSUVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O4/c1-17-33-24-11-22(20-14-32-36(16-20)27(29)30)25(40-21-7-9-34(10-8-21)28(38)39-2)12-23(24)26(37)35(17)15-19-5-3-18(13-31)4-6-19/h3-6,11-12,14,16,21,27H,7-10,15H2,1-2H3.
What are the key properties of methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate?
methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 548.55 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 156519682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).