N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide

C27H27FN4O2 — CID 24682347

IUPACN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CC=C(c3ccc(O)cc3)CC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C27H27FN4O2/c1-18-19(2)32(16-20-3-7-23(28)8-4-20)27(25(18)15-29)30-26(34)17-31-13-11-22(12-14-31)21-5-9-24(33)10-6-21/h3-11,33H,12-14,16-17H2,1-2H3,(H,30,34)
InChIKeyMTEINYNJFGKVIO-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.60
Rot. Bonds6

About N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide (PubChem CID 24682347) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
PubChem CID24682347
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CC=C(c3ccc(O)cc3)CC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C27H27FN4O2/c1-18-19(2)32(16-20-3-7-23(28)8-4-20)27(25(18)15-29)30-26(34)17-31-13-11-22(12-14-31)21-5-9-24(33)10-6-21/h3-11,33H,12-14,16-17H2,1-2H3,(H,30,34)
InChIKeyMTEINYNJFGKVIO-UHFFFAOYSA-N
XLogP4.60
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?
The IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide (CID 24682347) is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2CC=C(c3ccc(O)cc3)CC2)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?
The InChIKey is MTEINYNJFGKVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-18-19(2)32(16-20-3-7-23(28)8-4-20)27(25(18)15-29)30-26(34)17-31-13-11-22(12-14-31)21-5-9-24(33)10-6-21/h3-11,33H,12-14,16-17H2,1-2H3,(H,30,34).
What are the key properties of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide has a molecular weight of 458.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide is sourced from PubChem (CID 24682347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).