1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide

C27H16ClFN6O3 — CID 155679221

About 1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide

1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide (PubChem CID 155679221) has the molecular formula C27H16ClFN6O3 and a molecular weight of 526.92 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide
• PubChem CID: 155679221
• Molecular Formula: C27H16ClFN6O3
• Molecular Weight: 526.92 g/mol
• Exact Mass: 526.10
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)c1cn(-c2ccc(F)c(Cl)c2)c2ncccc2c1=O
• InChI: InChI=1S/C27H16ClFN6O3/c28-21-12-16(5-8-22(21)29)35-13-20(23(36)18-2-1-10-31-25(18)35)26(37)34-15-3-6-17(7-4-15)38-27-19-9-11-30-24(19)32-14-33-27/h1-14H,(H,34,37)(H,30,32,33)
• InChIKey: QNQPGBROZPHTES-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.92
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide (CID 155679221) is 1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide is O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)c1cn(-c2ccc(F)c(Cl)c2)c2ncccc2c1=O.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide?

The InChIKey is QNQPGBROZPHTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClFN6O3/c28-21-12-16(5-8-22(21)29)35-13-20(23(36)18-2-1-10-31-25(18)35)26(37)34-15-3-6-17(7-4-15)38-27-19-9-11-30-24(19)32-14-33-27/h1-14H,(H,34,37)(H,30,32,33).

What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide?

1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 526.92 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 155679221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).