3-[[1-[(3R,4R)-1-[3-fluoro-4,5-bis(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

C42H42FN7O4S — CID 138539744

IUPAC3-[[1-[(3R,4R)-1-[3-fluoro-4,5-bis(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2sc(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)c(F)c2-c2ccc(C)nc2)cn1
InChIInChI=1S/C42H42FN7O4S/c1-26-9-11-29(21-44-26)34-35(43)37(55-36(34)30-12-10-27(2)45-22-30)41(53)49-18-14-31(33(23-49)28-7-5-4-6-8-28)39(51)48-19-15-42(54,16-20-48)24-50-25-46-38-32(40(50)52)13-17-47(38)3/h4-13,17,21-22,25,31,33,54H,14-16,18-20,23-24H2,1-3H3/t31-,33+/m1/s1
InChIKeyNFBWNGBQZDBTRI-VTIYRKAUSA-N
MW759.91 g/mol
LogP5.98
Rot. Bonds7

About 3-[[1-[(3R,4R)-1-[3-fluoro-4,5-bis(6-methyl-3-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-[3-fluoro-4,5-bis(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138539744) has the molecular formula C42H42FN7O4S and a molecular weight of 759.91 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-[3-fluoro-4,5-bis(6-methyl-3-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-[3-fluoro-4,5-bis(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138539744
Molecular FormulaC42H42FN7O4S
Molecular Weight759.91 g/mol
Exact Mass759.30
IUPAC Name3-[[1-[(3R,4R)-1-[3-fluoro-4,5-bis(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2sc(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)c(F)c2-c2ccc(C)nc2)cn1
InChIInChI=1S/C42H42FN7O4S/c1-26-9-11-29(21-44-26)34-35(43)37(55-36(34)30-12-10-27(2)45-22-30)41(53)49-18-14-31(33(23-49)28-7-5-4-6-8-28)39(51)48-19-15-42(54,16-20-48)24-50-25-46-38-32(40(50)52)13-17-47(38)3/h4-13,17,21-22,25,31,33,54H,14-16,18-20,23-24H2,1-3H3/t31-,33+/m1/s1
InChIKeyNFBWNGBQZDBTRI-VTIYRKAUSA-N
XLogP5.98
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.91
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[[1-[(3R,4R)-1-[3-fluoro-4,5-bis(6-methyl-3-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-[3-fluoro-4,5-bis(6-methyl-3-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-[3-fluoro-4,5-bis(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138539744) is 3-[[1-[(3R,4R)-1-[3-fluoro-4,5-bis(6-methyl-3-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-[3-fluoro-4,5-bis(6-methyl-3-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-[3-fluoro-4,5-bis(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cc1ccc(-c2sc(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)c(F)c2-c2ccc(C)nc2)cn1.
What is the InChIKey of 3-[[1-[(3R,4R)-1-[3-fluoro-4,5-bis(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is NFBWNGBQZDBTRI-VTIYRKAUSA-N. The full InChI is InChI=1S/C42H42FN7O4S/c1-26-9-11-29(21-44-26)34-35(43)37(55-36(34)30-12-10-27(2)45-22-30)41(53)49-18-14-31(33(23-49)28-7-5-4-6-8-28)39(51)48-19-15-42(54,16-20-48)24-50-25-46-38-32(40(50)52)13-17-47(38)3/h4-13,17,21-22,25,31,33,54H,14-16,18-20,23-24H2,1-3H3/t31-,33+/m1/s1.
What are the key properties of 3-[[1-[(3R,4R)-1-[3-fluoro-4,5-bis(6-methyl-3-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-[3-fluoro-4,5-bis(6-methyl-3-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 759.91 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3R,4R)-1-[3-fluoro-4,5-bis(6-methyl-3-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 138539744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).