2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid

C28H27F3N6O5 — CID 178002681

About 2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid

2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid (PubChem CID 178002681) has the molecular formula C28H27F3N6O5 and a molecular weight of 584.56 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid
• PubChem CID: 178002681
• Molecular Formula: C28H27F3N6O5
• Molecular Weight: 584.56 g/mol
• Exact Mass: 584.20
• IUPAC Name: 2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid
• SMILES: C[C@H]1COCC[C@@H]1n1c(O[C@H]2CCN(c3nc(C(F)F)nc4c3oc3ccccc34)C2)nc2cccc(F)c21.O=NO
• InChI: InChI=1S/C28H26F3N5O3.HNO2/c1-15-14-37-12-10-20(15)36-23-18(29)6-4-7-19(23)32-28(36)38-16-9-11-35(13-16)27-24-22(33-26(34-27)25(30)31)17-5-2-3-8-21(17)39-24;2-1-3/h2-8,15-16,20,25H,9-14H2,1H3;(H,2,3)/t15-,16-,20-;/m0./s1
• InChIKey: UFFKQXDQUDBTBA-ALXYJOKNSA-N
• XLogP: 6.20
• TPSA: 128.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.56
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid?

The IUPAC name of 2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid (CID 178002681) is 2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid.

What is the SMILES notation for 2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid?

The canonical SMILES for 2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid is C[C@H]1COCC[C@@H]1n1c(O[C@H]2CCN(c3nc(C(F)F)nc4c3oc3ccccc34)C2)nc2cccc(F)c21.O=NO.

What is the InChIKey of 2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid?

The InChIKey is UFFKQXDQUDBTBA-ALXYJOKNSA-N. The full InChI is InChI=1S/C28H26F3N5O3.HNO2/c1-15-14-37-12-10-20(15)36-23-18(29)6-4-7-19(23)32-28(36)38-16-9-11-35(13-16)27-24-22(33-26(34-27)25(30)31)17-5-2-3-8-21(17)39-24;2-1-3/h2-8,15-16,20,25H,9-14H2,1H3;(H,2,3)/t15-,16-,20-;/m0./s1.

What are the key properties of 2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid?

2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid has a molecular weight of 584.56 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid is sourced from PubChem (CID 178002681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).