4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid

C33H35F6N7O4 — CID 175974657

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid (PubChem CID 175974657) has the molecular formula C33H35F6N7O4 and a molecular weight of 707.68 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid
• PubChem CID: 175974657
• Molecular Formula: C33H35F6N7O4
• Molecular Weight: 707.68 g/mol
• Exact Mass: 707.27
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid
• SMILES: COc1c(F)c(-c2c(C(F)(F)F)c(C)cc3[nH]ncc23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CCC(C3)N4)c12.O=CO
• InChI: InChI=1S/C32H33F6N7O2.CH2O2/c1-15-8-20-19(10-39-43-20)21(24(15)32(36,37)38)22-25(34)27-23(28(46-2)26(22)35)29(44-12-17-4-5-18(13-44)40-17)42-30(41-27)47-14-31-6-3-7-45(31)11-16(33)9-31;2-1-3/h8,10,16-18,40H,3-7,9,11-14H2,1-2H3,(H,39,43);1H,(H,2,3)/t16-,17?,18?,31+;/m1./s1
• InChIKey: ATITVEJUHAASQP-ZCFHBEFXSA-N
• XLogP: 5.38
• TPSA: 128.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.68
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid (CID 175974657) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid is COc1c(F)c(-c2c(C(F)(F)F)c(C)cc3[nH]ncc23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CCC(C3)N4)c12.O=CO.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid?

The InChIKey is ATITVEJUHAASQP-ZCFHBEFXSA-N. The full InChI is InChI=1S/C32H33F6N7O2.CH2O2/c1-15-8-20-19(10-39-43-20)21(24(15)32(36,37)38)22-25(34)27-23(28(46-2)26(22)35)29(44-12-17-4-5-18(13-44)40-17)42-30(41-27)47-14-31-6-3-7-45(31)11-16(33)9-31;2-1-3/h8,10,16-18,40H,3-7,9,11-14H2,1-2H3,(H,39,43);1H,(H,2,3)/t16-,17?,18?,31+;/m1./s1.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid has a molecular weight of 707.68 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid is sourced from PubChem (CID 175974657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).