N-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide

C28H33FN6O2 — CID 170634682

IUPACN-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide
SMILESCC/C(=C\c1cc(C(=O)Nc2cc(C(=O)NCCN3CCCC3)ccc2F)cnc1C)c1cnn(C)c1
InChIInChI=1S/C28H33FN6O2/c1-4-20(24-17-32-34(3)18-24)13-22-14-23(16-31-19(22)2)28(37)33-26-15-21(7-8-25(26)29)27(36)30-9-12-35-10-5-6-11-35/h7-8,13-18H,4-6,9-12H2,1-3H3,(H,30,36)(H,33,37)/b20-13+
InChIKeyHLDACZJOAKXIBQ-DEDYPNTBSA-N
MW504.61 g/mol
LogP4.29
Rot. Bonds9

About N-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide

N-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide (PubChem CID 170634682) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide
PubChem CID170634682
Molecular FormulaC28H33FN6O2
Molecular Weight504.61 g/mol
Exact Mass504.26
IUPAC NameN-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide
SMILESCC/C(=C\c1cc(C(=O)Nc2cc(C(=O)NCCN3CCCC3)ccc2F)cnc1C)c1cnn(C)c1
InChIInChI=1S/C28H33FN6O2/c1-4-20(24-17-32-34(3)18-24)13-22-14-23(16-31-19(22)2)28(37)33-26-15-21(7-8-25(26)29)27(36)30-9-12-35-10-5-6-11-35/h7-8,13-18H,4-6,9-12H2,1-3H3,(H,30,36)(H,33,37)/b20-13+
InChIKeyHLDACZJOAKXIBQ-DEDYPNTBSA-N
XLogP4.29
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-N-[2-methyl-5-(2-piperidin-1-ylethylcarbamoyl)phenyl]-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide
CID 170634753
N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170634899
3-benzamido-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 55723788
6-methyl-5-[[6-methyl-5-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carbonyl]amino]pyridine-3-carboxylic acid
CID 170635142
2-bromo-N-[2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoyl)-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164548202
N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide
CID 170634820
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
N-[5-[2-(azepan-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(1,3-dimethylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547198
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170634533
5,6-dichloro-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 60783145
5-(2-pyrrolidin-1-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 60725088
4-hydrazinyl-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63212242

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide (CID 170634682) is N-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide is CC/C(=C\c1cc(C(=O)Nc2cc(C(=O)NCCN3CCCC3)ccc2F)cnc1C)c1cnn(C)c1.
What is the InChIKey of N-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide?
The InChIKey is HLDACZJOAKXIBQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-4-20(24-17-32-34(3)18-24)13-22-14-23(16-31-19(22)2)28(37)33-26-15-21(7-8-25(26)29)27(36)30-9-12-35-10-5-6-11-35/h7-8,13-18H,4-6,9-12H2,1-3H3,(H,30,36)(H,33,37)/b20-13+.
What are the key properties of N-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide?
N-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide is sourced from PubChem (CID 170634682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).