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

C30H28FN7O3 — CID 155307316

IUPAC3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C30H28FN7O3/c1-2-25(39)37-16-4-3-5-23(37)29-36-26(27(28(32)40)38(29)33)19-6-8-20(9-7-19)30(41)35-24-17-21(14-15-34-24)18-10-12-22(31)13-11-18/h2,6-15,17,23H,1,3-5,16,33H2,(H2,32,40)(H,34,35,41)/t23-/m0/s1
InChIKeyJNXAHUQUDHQPOY-QHCPKHFHSA-N
MW553.60 g/mol
LogP4.06
Rot. Bonds7

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

3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide (PubChem CID 155307316) has the molecular formula C30H28FN7O3 and a molecular weight of 553.60 g/mol. Its IUPAC name is 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
PubChem CID155307316
Molecular FormulaC30H28FN7O3
Molecular Weight553.60 g/mol
Exact Mass553.22
IUPAC Name3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C30H28FN7O3/c1-2-25(39)37-16-4-3-5-23(37)29-36-26(27(28(32)40)38(29)33)19-6-8-20(9-7-19)30(41)35-24-17-21(14-15-34-24)18-10-12-22(31)13-11-18/h2,6-15,17,23H,1,3-5,16,33H2,(H2,32,40)(H,34,35,41)/t23-/m0/s1
InChIKeyJNXAHUQUDHQPOY-QHCPKHFHSA-N
XLogP4.06
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.60
LogP ≤ 54.06
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-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide (CID 155307316) is 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The InChIKey is JNXAHUQUDHQPOY-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H28FN7O3/c1-2-25(39)37-16-4-3-5-23(37)29-36-26(27(28(32)40)38(29)33)19-6-8-20(9-7-19)30(41)35-24-17-21(14-15-34-24)18-10-12-22(31)13-11-18/h2,6-15,17,23H,1,3-5,16,33H2,(H2,32,40)(H,34,35,41)/t23-/m0/s1.
What are the key properties of 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide has a molecular weight of 553.60 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 155307316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).