N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide

C30H33FN4O2 — CID 11620314

IUPACN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide
SMILESCOc1c(C#N)cc2ccccc2c1CN(C)C(=O)C(c1ccc(F)cc1)N1CC[C@H](N2CCCC2)C1
InChIInChI=1S/C30H33FN4O2/c1-33(20-27-26-8-4-3-7-22(26)17-23(18-32)29(27)37-2)30(36)28(21-9-11-24(31)12-10-21)35-16-13-25(19-35)34-14-5-6-15-34/h3-4,7-12,17,25,28H,5-6,13-16,19-20H2,1-2H3/t25-,28?/m0/s1
InChIKeyBIYFDHKNMRYVPA-ALLRNTDFSA-N
MW500.62 g/mol
LogP4.73
Rot. Bonds7

About N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide

N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide (PubChem CID 11620314) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide
PubChem CID11620314
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC NameN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide
SMILESCOc1c(C#N)cc2ccccc2c1CN(C)C(=O)C(c1ccc(F)cc1)N1CC[C@H](N2CCCC2)C1
InChIInChI=1S/C30H33FN4O2/c1-33(20-27-26-8-4-3-7-22(26)17-23(18-32)29(27)37-2)30(36)28(21-9-11-24(31)12-10-21)35-16-13-25(19-35)34-14-5-6-15-34/h3-4,7-12,17,25,28H,5-6,13-16,19-20H2,1-2H3/t25-,28?/m0/s1
InChIKeyBIYFDHKNMRYVPA-ALLRNTDFSA-N
XLogP4.73
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide;N-methylmethanamine
CID 143123835
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 11662894
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide
CID 11604747
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-[3-[(2-methoxyacetyl)-methylamino]pyrrolidin-1-yl]-N-methylacetamide
CID 69446081
2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
CID 11705560
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 11532708
2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid
CID 69447663
4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile
CID 58612366
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide
CID 91280194
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 18372261
N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 59903091
[1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid
CID 69326931

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide?
The IUPAC name of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide (CID 11620314) is N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide is COc1c(C#N)cc2ccccc2c1CN(C)C(=O)C(c1ccc(F)cc1)N1CC[C@H](N2CCCC2)C1.
What is the InChIKey of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide?
The InChIKey is BIYFDHKNMRYVPA-ALLRNTDFSA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-33(20-27-26-8-4-3-7-22(26)17-23(18-32)29(27)37-2)30(36)28(21-9-11-24(31)12-10-21)35-16-13-25(19-35)34-14-5-6-15-34/h3-4,7-12,17,25,28H,5-6,13-16,19-20H2,1-2H3/t25-,28?/m0/s1.
What are the key properties of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide?
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide has a molecular weight of 500.62 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide is sourced from PubChem (CID 11620314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).