2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one

C30H27F2N5O — CID 159270462

About 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one

2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one (PubChem CID 159270462) has the molecular formula C30H27F2N5O and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one
• PubChem CID: 159270462
• Molecular Formula: C30H27F2N5O
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.22
• IUPAC Name: 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one
• SMILES: O=c1[nH]c([C@@H]2CC(F)(F)CN2)nc2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc12
• InChI: InChI=1S/C30H27F2N5O/c31-30(32)14-27(35-16-30)28-36-25-12-21(7-8-23(25)29(38)37-28)19-4-3-18-11-20(6-5-17(18)10-19)22-13-26(34-15-22)24-2-1-9-33-24/h3-8,10-12,15,24,27,33,35H,1-2,9,13-14,16H2,(H,36,37,38)/t24-,27-/m0/s1
• InChIKey: NSGXKAVZYYPVLA-IGKIAQTJSA-N
• XLogP: 5.35
• TPSA: 82.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one?

The IUPAC name of 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one (CID 159270462) is 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one.

What is the SMILES notation for 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one?

The canonical SMILES for 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one is O=c1[nH]c([C@@H]2CC(F)(F)CN2)nc2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc12.

What is the InChIKey of 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one?

The InChIKey is NSGXKAVZYYPVLA-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H27F2N5O/c31-30(32)14-27(35-16-30)28-36-25-12-21(7-8-23(25)29(38)37-28)19-4-3-18-11-20(6-5-17(18)10-19)22-13-26(34-15-22)24-2-1-9-33-24/h3-8,10-12,15,24,27,33,35H,1-2,9,13-14,16H2,(H,36,37,38)/t24-,27-/m0/s1.

What are the key properties of 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one?

2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one has a molecular weight of 511.58 g/mol, XLogP of 5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 159270462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).