2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide

C30H28FN5O3 — CID 71169914

About 2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide

2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide (PubChem CID 71169914) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
• PubChem CID: 71169914
• Molecular Formula: C30H28FN5O3
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.22
• IUPAC Name: 2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
• SMILES: O=C(Nc1ccccn1)c1ccc2nc(-c3ccc(NC(=O)C45CC6C[C@H](CC(O)(C6)C4)C5)cc3F)[nH]c2c1
• InChI: InChI=1S/C30H28FN5O3/c31-22-11-20(33-28(38)29-12-17-9-18(13-29)15-30(39,14-17)16-29)5-6-21(22)26-34-23-7-4-19(10-24(23)35-26)27(37)36-25-3-1-2-8-32-25/h1-8,10-11,17-18,39H,9,12-16H2,(H,33,38)(H,34,35)(H,32,36,37)/t17-,18?,29?,30?/m0/s1
• InChIKey: FJBNVSJAAHWMMO-PUTYBERJSA-N
• XLogP: 5.29
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?

The IUPAC name of 2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide (CID 71169914) is 2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide is O=C(Nc1ccccn1)c1ccc2nc(-c3ccc(NC(=O)C45CC6C[C@H](CC(O)(C6)C4)C5)cc3F)[nH]c2c1.

What is the InChIKey of 2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?

The InChIKey is FJBNVSJAAHWMMO-PUTYBERJSA-N. The full InChI is InChI=1S/C30H28FN5O3/c31-22-11-20(33-28(38)29-12-17-9-18(13-29)15-30(39,14-17)16-29)5-6-21(22)26-34-23-7-4-19(10-24(23)35-26)27(37)36-25-3-1-2-8-32-25/h1-8,10-11,17-18,39H,9,12-16H2,(H,33,38)(H,34,35)(H,32,36,37)/t17-,18?,29?,30?/m0/s1.

What are the key properties of 2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?

2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 5.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 71169914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).