2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide

C30H28FN5O2 — CID 11306774

IUPAC2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccccn1)c1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3F)[nH]c2c1
InChIInChI=1S/C30H28FN5O2/c31-23-13-21(33-29(38)30-14-17-9-18(15-30)11-19(10-17)16-30)5-6-22(23)27-34-24-7-4-20(12-25(24)35-27)28(37)36-26-3-1-2-8-32-26/h1-8,12-13,17-19H,9-11,14-16H2,(H,33,38)(H,34,35)(H,32,36,37)
InChIKeyPCKKPKFDUQCFFO-UHFFFAOYSA-N
MW509.59 g/mol
LogP6.17
Rot. Bonds5

About 2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide

2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide (PubChem CID 11306774) has the molecular formula C30H28FN5O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
PubChem CID11306774
Molecular FormulaC30H28FN5O2
Molecular Weight509.59 g/mol
Exact Mass509.22
IUPAC Name2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccccn1)c1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3F)[nH]c2c1
InChIInChI=1S/C30H28FN5O2/c31-23-13-21(33-29(38)30-14-17-9-18(15-30)11-19(10-17)16-30)5-6-22(23)27-34-24-7-4-20(12-25(24)35-27)28(37)36-26-3-1-2-8-32-26/h1-8,12-13,17-19H,9-11,14-16H2,(H,33,38)(H,34,35)(H,32,36,37)
InChIKeyPCKKPKFDUQCFFO-UHFFFAOYSA-N
XLogP6.17
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide (CID 11306774) is 2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide is O=C(Nc1ccccn1)c1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3F)[nH]c2c1.
What is the InChIKey of 2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is PCKKPKFDUQCFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2/c31-23-13-21(33-29(38)30-14-17-9-18(15-30)11-19(10-17)16-30)5-6-22(23)27-34-24-7-4-20(12-25(24)35-27)28(37)36-26-3-1-2-8-32-26/h1-8,12-13,17-19H,9-11,14-16H2,(H,33,38)(H,34,35)(H,32,36,37).
What are the key properties of 2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?
2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 509.59 g/mol, XLogP of 6.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11306774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).