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

C24H22F3N7O3 — CID 155286839

IUPAC3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C24H22F3N7O3/c1-2-18(35)33-11-3-4-16(33)22-32-19(20(21(28)36)34(22)29)13-5-7-14(8-6-13)23(37)31-17-12-15(9-10-30-17)24(25,26)27/h2,5-10,12,16H,1,3-4,11,29H2,(H2,28,36)(H,30,31,37)/t16-/m0/s1
InChIKeyPAWMROOQRKSGSF-INIZCTEOSA-N
MW513.48 g/mol
LogP2.88
Rot. Bonds6

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

3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 155286839) has the molecular formula C24H22F3N7O3 and a molecular weight of 513.48 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
PubChem CID155286839
Molecular FormulaC24H22F3N7O3
Molecular Weight513.48 g/mol
Exact Mass513.17
IUPAC Name3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C24H22F3N7O3/c1-2-18(35)33-11-3-4-16(33)22-32-19(20(21(28)36)34(22)29)13-5-7-14(8-6-13)23(37)31-17-12-15(9-10-30-17)24(25,26)27/h2,5-10,12,16H,1,3-4,11,29H2,(H2,28,36)(H,30,31,37)/t16-/m0/s1
InChIKeyPAWMROOQRKSGSF-INIZCTEOSA-N
XLogP2.88
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 52.88
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-enoylpyrrolidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide (CID 155286839) is 3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide is C=CC(=O)N1CCC[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-enoylpyrrolidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The InChIKey is PAWMROOQRKSGSF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22F3N7O3/c1-2-18(35)33-11-3-4-16(33)22-32-19(20(21(28)36)34(22)29)13-5-7-14(8-6-13)23(37)31-17-12-15(9-10-30-17)24(25,26)27/h2,5-10,12,16H,1,3-4,11,29H2,(H2,28,36)(H,30,31,37)/t16-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 2.88, 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-enoylpyrrolidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155286839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).