2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one

C25H20F2N6O — CID 174201665

About 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one (PubChem CID 174201665) has the molecular formula C25H20F2N6O and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one
• PubChem CID: 174201665
• Molecular Formula: C25H20F2N6O
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.17
• IUPAC Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one
• SMILES: O=c1[nH]c(-c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)nc2ccccc12
• InChI: InChI=1S/C25H20F2N6O/c26-25(27)7-8-33(14-25)13-15-9-17(12-28-11-15)16-5-6-21-19(10-16)22(32-31-21)23-29-20-4-2-1-3-18(20)24(34)30-23/h1-6,9-12H,7-8,13-14H2,(H,31,32)(H,29,30,34)
• InChIKey: BNPODYSKOZYVMM-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one?

The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one (CID 174201665) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one.

What is the SMILES notation for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one?

The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one is O=c1[nH]c(-c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)nc2ccccc12.

What is the InChIKey of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one?

The InChIKey is BNPODYSKOZYVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O/c26-25(27)7-8-33(14-25)13-15-9-17(12-28-11-15)16-5-6-21-19(10-16)22(32-31-21)23-29-20-4-2-1-3-18(20)24(34)30-23/h1-6,9-12H,7-8,13-14H2,(H,31,32)(H,29,30,34).

What are the key properties of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one?

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one has a molecular weight of 458.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 174201665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).