3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C₂₇H₂₅ClN₄O₅ — CID 164830377

About 3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 164830377) has the molecular formula C₂₇H₂₅ClN₄O₅ and a molecular weight of 520.97 g/mol. Its IUPAC name is 3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 164830377
• Molecular Formula: C₂₇H₂₅ClN₄O₅
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.15
• IUPAC Name: 3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: NC(=O)c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1
• InChI: InChI=1S/C27H25ClN4O5/c28-22-10-17(37-16-4-2-1-3-5-16)8-9-19(22)25(34)20-11-30-27-23(20)24(21(12-31-27)26(29)35)32-15-6-7-18(13-33)36-14-15/h1-5,8-12,15,18,33H,6-7,13-14H2,(H2,29,35)(H2,30,31,32)/t15-,18+/m1/s1
• InChIKey: ZFKLKDWCMQYMQS-QAPCUYQASA-N
• XLogP: 4.29
• TPSA: 139.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of 3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 164830377) is 3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for 3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for 3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is NC(=O)c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.

What is the InChIKey of 3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is ZFKLKDWCMQYMQS-QAPCUYQASA-N. The full InChI is InChI=1S/C27H25ClN4O5/c28-22-10-17(37-16-4-2-1-3-5-16)8-9-19(22)25(34)20-11-30-27-23(20)24(21(12-31-27)26(29)35)32-15-6-7-18(13-33)36-14-15/h1-5,8-12,15,18,33H,6-7,13-14H2,(H2,29,35)(H2,30,31,32)/t15-,18+/m1/s1.

What are the key properties of 3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 520.97 g/mol, XLogP of 4.29, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 164830377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164830377 — identifiers, structure, computed properties (public domain)

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