1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate

C31H33FN4O3 — CID 174978692

About 1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate

1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate (PubChem CID 174978692) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is 1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: 1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate
• PubChem CID: 174978692
• Molecular Formula: C31H33FN4O3
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.25
• IUPAC Name: 1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1-n1cc(C2CC(C(=O)OC3=CC=CC=CN3)C2)c2ccncc21)C(C)C
• InChI: InChI=1S/C31H33FN4O3/c1-19(2)36(20(3)4)30(37)25-16-23(32)9-10-27(25)35-18-26(24-11-13-33-17-28(24)35)21-14-22(15-21)31(38)39-29-8-6-5-7-12-34-29/h5-13,16-22,34H,14-15H2,1-4H3
• InChIKey: QIHSBZFKQFLCQW-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate?

The IUPAC name of 1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate (CID 174978692) is 1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate.

What is the SMILES notation for 1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate?

The canonical SMILES for 1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate is CC(C)N(C(=O)c1cc(F)ccc1-n1cc(C2CC(C(=O)OC3=CC=CC=CN3)C2)c2ccncc21)C(C)C.

What is the InChIKey of 1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate?

The InChIKey is QIHSBZFKQFLCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-19(2)36(20(3)4)30(37)25-16-23(32)9-10-27(25)35-18-26(24-11-13-33-17-28(24)35)21-14-22(15-21)31(38)39-29-8-6-5-7-12-34-29/h5-13,16-22,34H,14-15H2,1-4H3.

What are the key properties of 1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate?

1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-azepin-2-yl 3-[1-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenyl]pyrrolo[2,3-c]pyridin-3-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 174978692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).