N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide

C29H31FN4O3 — CID 11556309

IUPACN-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide
SMILESCc1cnc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c(O)c1
InChIInChI=1S/C29H31FN4O3/c1-19-12-26(35)28(31-16-19)29(37)34-10-6-20(7-11-34)14-27(36)32-25-8-9-33(18-25)17-21-2-3-23-15-24(30)5-4-22(23)13-21/h2-5,12-16,25,35H,6-11,17-18H2,1H3,(H,32,36)/t25-/m1/s1
InChIKeyLHTPHICFHRATTG-RUZDIDTESA-N
MW502.59 g/mol
LogP3.94
Rot. Bonds5

About N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide

N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide (PubChem CID 11556309) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide
PubChem CID11556309
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC NameN-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide
SMILESCc1cnc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c(O)c1
InChIInChI=1S/C29H31FN4O3/c1-19-12-26(35)28(31-16-19)29(37)34-10-6-20(7-11-34)14-27(36)32-25-8-9-33(18-25)17-21-2-3-23-15-24(30)5-4-22(23)13-21/h2-5,12-16,25,35H,6-11,17-18H2,1H3,(H,32,36)/t25-/m1/s1
InChIKeyLHTPHICFHRATTG-RUZDIDTESA-N
XLogP3.94
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-fluoro-2-(methylcarbamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 10150134
N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide
CID 11755085
N-(4-fluorobenzyl)-8-hydroxy-5-(1-methyl-5-oxopyrrolidin-3-yl)-1,6-naphthyridine-7-carboxamide
CID 16040318
4-[[7-(4-Fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid
CID 71736440
5-(1-Ethyl-5-oxopyrrolidin-3-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 25032869
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(1-isopropyl-5-oxo-pyrrolidin-3-yl)-1,6-naphthyridine-7-carboxamide
CID 44579014
N-(4-fluorobenzyl)-8-hydroxy-5-(5-oxopyrrolidin-3-yl)-1,6-naphthyridine-7-carboxamide
CID 44579015
5-{1-[2-(Dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl}-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 44579068
2-[(3-Hydroxy-5-naphthalen-2-ylpyridine-2-carbonyl)amino]acetic acid
CID 71477196
2-[[3-Hydroxy-5-[1-(naphthalen-2-ylmethyl)triazol-4-yl]pyridine-2-carbonyl]amino]acetic acid
CID 145962572
N-[1-(4-fluorophenyl)ethyl]-4-hydroxyisoquinoline-3-carboxamide
CID 156019782
US10889546, Example 18
CID 129027085

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide?
The IUPAC name of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide (CID 11556309) is N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide.
What is the SMILES notation for N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide?
The canonical SMILES for N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide is Cc1cnc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c(O)c1.
What is the InChIKey of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide?
The InChIKey is LHTPHICFHRATTG-RUZDIDTESA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-19-12-26(35)28(31-16-19)29(37)34-10-6-20(7-11-34)14-27(36)32-25-8-9-33(18-25)17-21-2-3-23-15-24(30)5-4-22(23)13-21/h2-5,12-16,25,35H,6-11,17-18H2,1H3,(H,32,36)/t25-/m1/s1.
What are the key properties of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide?
N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide has a molecular weight of 502.59 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-2-carbonyl)piperidin-4-ylidene]acetamide is sourced from PubChem (CID 11556309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).