3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide

C24H22FN7O3 — CID 155286748

IUPAC3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C24H22FN7O3/c1-2-4-19(33)31-12-3-5-17(31)23-30-20(21(22(26)34)32(23)27)14-6-8-15(9-7-14)24(35)29-18-13-16(25)10-11-28-18/h6-11,13,17H,3,5,12,27H2,1H3,(H2,26,34)(H,28,29,35)/t17-/m0/s1
InChIKeyGXXWJJDZRJVTSI-KRWDZBQOSA-N
MW475.48 g/mol
LogP1.84
Rot. Bonds5

About 3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide

3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 155286748) has the molecular formula C24H22FN7O3 and a molecular weight of 475.48 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
PubChem CID155286748
Molecular FormulaC24H22FN7O3
Molecular Weight475.48 g/mol
Exact Mass475.18
IUPAC Name3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C24H22FN7O3/c1-2-4-19(33)31-12-3-5-17(31)23-30-20(21(22(26)34)32(23)27)14-6-8-15(9-7-14)24(35)29-18-13-16(25)10-11-28-18/h6-11,13,17H,3,5,12,27H2,1H3,(H2,26,34)(H,28,29,35)/t17-/m0/s1
InChIKeyGXXWJJDZRJVTSI-KRWDZBQOSA-N
XLogP1.84
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (CID 155286748) is 3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The InChIKey is GXXWJJDZRJVTSI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22FN7O3/c1-2-4-19(33)31-12-3-5-17(31)23-30-20(21(22(26)34)32(23)27)14-6-8-15(9-7-14)24(35)29-18-13-16(25)10-11-28-18/h6-11,13,17H,3,5,12,27H2,1H3,(H2,26,34)(H,28,29,35)/t17-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 475.48 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155286748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).