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7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

C31H34FN5O4 — CID 138608224

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCNC[C@H]5c5ccccc5)CC4)cnc32)ccc1F
InChIInChI=1S/C31H34FN5O4/c1-41-27-17-22(7-8-26(27)32)37-14-10-24-28(37)34-20-36(30(24)39)19-31(40)11-15-35(16-12-31)29(38)23-9-13-33-18-25(23)21-5-3-2-4-6-21/h2-8,10,14,17,20,23,25,33,40H,9,11-13,15-16,18-19H2,1H3/t23-,25+/m1/s1
InChIKeyKOQKDPXGPYNELC-NOZRDPDXSA-N
MW559.64 g/mol
LogP3.08
Rot. Bonds6

About 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138608224) has the molecular formula C31H34FN5O4 and a molecular weight of 559.64 g/mol. Its IUPAC name is 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138608224
Molecular FormulaC31H34FN5O4
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC Name7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCNC[C@H]5c5ccccc5)CC4)cnc32)ccc1F
InChIInChI=1S/C31H34FN5O4/c1-41-27-17-22(7-8-26(27)32)37-14-10-24-28(37)34-20-36(30(24)39)19-31(40)11-15-35(16-12-31)29(38)23-9-13-33-18-25(23)21-5-3-2-4-6-21/h2-8,10,14,17,20,23,25,33,40H,9,11-13,15-16,18-19H2,1H3/t23-,25+/m1/s1
InChIKeyKOQKDPXGPYNELC-NOZRDPDXSA-N
XLogP3.08
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 138608224) is 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is COc1cc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCNC[C@H]5c5ccccc5)CC4)cnc32)ccc1F.
What is the InChIKey of 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is KOQKDPXGPYNELC-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-41-27-17-22(7-8-26(27)32)37-14-10-24-28(37)34-20-36(30(24)39)19-31(40)11-15-35(16-12-31)29(38)23-9-13-33-18-25(23)21-5-3-2-4-6-21/h2-8,10,14,17,20,23,25,33,40H,9,11-13,15-16,18-19H2,1H3/t23-,25+/m1/s1.
What are the key properties of 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 559.64 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138608224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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