7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

C29H30F2N4O4 — CID 177379915

IUPAC7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(OC(F)F)cc3)c2=O)CC1)c1ccccc1
InChIInChI=1S/C29H30F2N4O4/c1-20(21-5-3-2-4-6-21)17-25(36)33-15-12-29(38,13-16-33)18-34-19-32-26-24(27(34)37)11-14-35(26)22-7-9-23(10-8-22)39-28(30)31/h2-11,14,19-20,28,38H,12-13,15-18H2,1H3/t20-/m1/s1
InChIKeyJGMWTRKQILQSGP-HXUWFJFHSA-N
MW536.58 g/mol
LogP4.34
Rot. Bonds8

About 7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 177379915) has the molecular formula C29H30F2N4O4 and a molecular weight of 536.58 g/mol. Its IUPAC name is 7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID177379915
Molecular FormulaC29H30F2N4O4
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Name7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(OC(F)F)cc3)c2=O)CC1)c1ccccc1
InChIInChI=1S/C29H30F2N4O4/c1-20(21-5-3-2-4-6-21)17-25(36)33-15-12-29(38,13-16-33)18-34-19-32-26-24(27(34)37)11-14-35(26)22-7-9-23(10-8-22)39-28(30)31/h2-11,14,19-20,28,38H,12-13,15-18H2,1H3/t20-/m1/s1
InChIKeyJGMWTRKQILQSGP-HXUWFJFHSA-N
XLogP4.34
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 177379915) is 7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(OC(F)F)cc3)c2=O)CC1)c1ccccc1.
What is the InChIKey of 7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is JGMWTRKQILQSGP-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30F2N4O4/c1-20(21-5-3-2-4-6-21)17-25(36)33-15-12-29(38,13-16-33)18-34-19-32-26-24(27(34)37)11-14-35(26)22-7-9-23(10-8-22)39-28(30)31/h2-11,14,19-20,28,38H,12-13,15-18H2,1H3/t20-/m1/s1.
What are the key properties of 7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 536.58 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 177379915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).