7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C27H26F2N4O2 — CID 157255621

IUPAC7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)N3CCC(F)(F)C3)cc1)C(=O)C2
InChIInChI=1S/C27H26F2N4O2/c1-17(2)21-5-3-4-6-22(21)24-30-14-20-13-23(34)33(25(20)31-24)15-18-7-9-19(10-8-18)26(35)32-12-11-27(28,29)16-32/h3-10,14,17H,11-13,15-16H2,1-2H3
InChIKeyGUNRWPJLOQEWQW-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.84
Rot. Bonds5

About 7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 157255621) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID157255621
Molecular FormulaC27H26F2N4O2
Molecular Weight476.53 g/mol
Exact Mass476.20
IUPAC Name7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)N3CCC(F)(F)C3)cc1)C(=O)C2
InChIInChI=1S/C27H26F2N4O2/c1-17(2)21-5-3-4-6-22(21)24-30-14-20-13-23(34)33(25(20)31-24)15-18-7-9-19(10-8-18)26(35)32-12-11-27(28,29)16-32/h3-10,14,17H,11-13,15-16H2,1-2H3
InChIKeyGUNRWPJLOQEWQW-UHFFFAOYSA-N
XLogP4.84
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 157255621) is 7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)N3CCC(F)(F)C3)cc1)C(=O)C2.
What is the InChIKey of 7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is GUNRWPJLOQEWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O2/c1-17(2)21-5-3-4-6-22(21)24-30-14-20-13-23(34)33(25(20)31-24)15-18-7-9-19(10-8-18)26(35)32-12-11-27(28,29)16-32/h3-10,14,17H,11-13,15-16H2,1-2H3.
What are the key properties of 7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 476.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 157255621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).