3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide

C25H24F3N7O3 — CID 155307710

IUPAC3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C25H24F3N7O3/c1-2-19(36)34-12-4-3-5-17(34)23-33-20(21(22(29)37)35(23)30)14-6-8-15(9-7-14)24(38)32-18-13-16(10-11-31-18)25(26,27)28/h2,6-11,13,17H,1,3-5,12,30H2,(H2,29,37)(H,31,32,38)/t17-/m0/s1
InChIKeyWIZIQUFUGUEWKY-KRWDZBQOSA-N
MW527.51 g/mol
LogP3.27
Rot. Bonds6

About 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide

3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 155307710) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
PubChem CID155307710
Molecular FormulaC25H24F3N7O3
Molecular Weight527.51 g/mol
Exact Mass527.19
IUPAC Name3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C25H24F3N7O3/c1-2-19(36)34-12-4-3-5-17(34)23-33-20(21(22(29)37)35(23)30)14-6-8-15(9-7-14)24(38)32-18-13-16(10-11-31-18)25(26,27)28/h2,6-11,13,17H,1,3-5,12,30H2,(H2,29,37)(H,31,32,38)/t17-/m0/s1
InChIKeyWIZIQUFUGUEWKY-KRWDZBQOSA-N
XLogP3.27
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide (CID 155307710) is 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The InChIKey is WIZIQUFUGUEWKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-2-19(36)34-12-4-3-5-17(34)23-33-20(21(22(29)37)35(23)30)14-6-8-15(9-7-14)24(38)32-18-13-16(10-11-31-18)25(26,27)28/h2,6-11,13,17H,1,3-5,12,30H2,(H2,29,37)(H,31,32,38)/t17-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 527.51 g/mol, XLogP of 3.27, 6 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-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155307710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).