N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide

C27H19IN8O — CID 137381693

About N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide

N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide (PubChem CID 137381693) has the molecular formula C27H19IN8O and a molecular weight of 598.41 g/mol. Its IUPAC name is N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 137381693
• Molecular Formula: C27H19IN8O
• Molecular Weight: 598.41 g/mol
• Exact Mass: 598.07
• IUPAC Name: N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
• SMILES: O=C(Nc1ccncc1I)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1
• InChI: InChI=1S/C27H19IN8O/c28-21-15-29-9-7-22(21)35-27(37)24-11-17-1-2-18(12-23(17)34-24)26-30-10-8-25(36-26)33-20-5-3-16(4-6-20)19-13-31-32-14-19/h1-15,34H,(H,31,32)(H,29,35,37)(H,30,33,36)
• InChIKey: CQPILHSXHVGXJJ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 124.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.41
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide (CID 137381693) is N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide is O=C(Nc1ccncc1I)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1.

What is the InChIKey of N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?

The InChIKey is CQPILHSXHVGXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19IN8O/c28-21-15-29-9-7-22(21)35-27(37)24-11-17-1-2-18(12-23(17)34-24)26-30-10-8-25(36-26)33-20-5-3-16(4-6-20)19-13-31-32-14-19/h1-15,34H,(H,31,32)(H,29,35,37)(H,30,33,36).

What are the key properties of N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?

N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 598.41 g/mol, XLogP of 6.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137381693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).