5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide

C53H64F2N10O5 — CID 171786479

About 5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide

5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide (PubChem CID 171786479) has the molecular formula C53H64F2N10O5 and a molecular weight of 959.16 g/mol. Its IUPAC name is 5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide
• PubChem CID: 171786479
• Molecular Formula: C53H64F2N10O5
• Molecular Weight: 959.16 g/mol
• Exact Mass: 958.50
• IUPAC Name: 5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide
• SMILES: C=C1CCC(NC(=O)c2ccc(N3CCC(CN4CCC(N5CCC(COc6nc(N7CCC[C@@](C)(O)C7)c7cnc(-c8cc(O)cc9ccc(F)c(CC)c89)c(F)c7n6)C5)CC4)CC3)cn2)C(=O)N1
• InChI: InChI=1S/C53H64F2N10O5/c1-4-39-42(54)9-7-35-24-38(66)25-40(45(35)39)47-46(55)48-41(27-57-47)49(65-18-5-17-53(3,69)31-65)61-52(60-48)70-30-34-14-23-64(29-34)36-15-19-62(20-16-36)28-33-12-21-63(22-13-33)37-8-11-43(56-26-37)50(67)59-44-10-6-32(2)58-51(44)68/h7-9,11,24-27,33-34,36,44,66,69H,2,4-6,10,12-23,28-31H2,1,3H3,(H,58,68)(H,59,67)/t34?,44?,53-/m1/s1
• InChIKey: JKQMMDVMZPMPOM-YWKAHECOSA-N
• XLogP: 6.74
• TPSA: 172.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.16
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide?

The IUPAC name of 5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide (CID 171786479) is 5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide?

The canonical SMILES for 5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide is C=C1CCC(NC(=O)c2ccc(N3CCC(CN4CCC(N5CCC(COc6nc(N7CCC[C@@](C)(O)C7)c7cnc(-c8cc(O)cc9ccc(F)c(CC)c89)c(F)c7n6)C5)CC4)CC3)cn2)C(=O)N1.

What is the InChIKey of 5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide?

The InChIKey is JKQMMDVMZPMPOM-YWKAHECOSA-N. The full InChI is InChI=1S/C53H64F2N10O5/c1-4-39-42(54)9-7-35-24-38(66)25-40(45(35)39)47-46(55)48-41(27-57-47)49(65-18-5-17-53(3,69)31-65)61-52(60-48)70-30-34-14-23-64(29-34)36-15-19-62(20-16-36)28-33-12-21-63(22-13-33)37-8-11-43(56-26-37)50(67)59-44-10-6-32(2)58-51(44)68/h7-9,11,24-27,33-34,36,44,66,69H,2,4-6,10,12-23,28-31H2,1,3H3,(H,58,68)(H,59,67)/t34?,44?,53-/m1/s1.

What are the key properties of 5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide?

5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide has a molecular weight of 959.16 g/mol, XLogP of 6.74, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[3-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(6-methylidene-2-oxopiperidin-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 171786479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).