3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

C35H34ClFN6O4S — CID 138539797

IUPAC3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5ccc(-c6cc(F)ncc6Cl)s5)C[C@H]4c4ccccc4)CC3)cnc21
InChIInChI=1S/C35H34ClFN6O4S/c1-40-13-9-24-31(40)39-21-43(33(24)45)20-35(47)11-15-41(16-12-35)32(44)23-10-14-42(19-26(23)22-5-3-2-4-6-22)34(46)29-8-7-28(48-29)25-17-30(37)38-18-27(25)36/h2-9,13,17-18,21,23,26,47H,10-12,14-16,19-20H2,1H3/t23-,26+/m1/s1
InChIKeyCYHADERNPCHPPU-BVAGGSTKSA-N
MW689.21 g/mol
LogP4.95
Rot. Bonds6

About 3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138539797) has the molecular formula C35H34ClFN6O4S and a molecular weight of 689.21 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138539797
Molecular FormulaC35H34ClFN6O4S
Molecular Weight689.21 g/mol
Exact Mass688.20
IUPAC Name3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5ccc(-c6cc(F)ncc6Cl)s5)C[C@H]4c4ccccc4)CC3)cnc21
InChIInChI=1S/C35H34ClFN6O4S/c1-40-13-9-24-31(40)39-21-43(33(24)45)20-35(47)11-15-41(16-12-35)32(44)23-10-14-42(19-26(23)22-5-3-2-4-6-22)34(46)29-8-7-28(48-29)25-17-30(37)38-18-27(25)36/h2-9,13,17-18,21,23,26,47H,10-12,14-16,19-20H2,1H3/t23-,26+/m1/s1
InChIKeyCYHADERNPCHPPU-BVAGGSTKSA-N
XLogP4.95
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.21
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138539797) is 3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5ccc(-c6cc(F)ncc6Cl)s5)C[C@H]4c4ccccc4)CC3)cnc21.
What is the InChIKey of 3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is CYHADERNPCHPPU-BVAGGSTKSA-N. The full InChI is InChI=1S/C35H34ClFN6O4S/c1-40-13-9-24-31(40)39-21-43(33(24)45)20-35(47)11-15-41(16-12-35)32(44)23-10-14-42(19-26(23)22-5-3-2-4-6-22)34(46)29-8-7-28(48-29)25-17-30(37)38-18-27(25)36/h2-9,13,17-18,21,23,26,47H,10-12,14-16,19-20H2,1H3/t23-,26+/m1/s1.
What are the key properties of 3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 689.21 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138539797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).