7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline

C31H31ClF5N7O2 — CID 175795006

About 7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline

7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline (PubChem CID 175795006) has the molecular formula C31H31ClF5N7O2 and a molecular weight of 664.08 g/mol. Its IUPAC name is 7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline.

Molecular Properties

• Compound Name: 7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline
• PubChem CID: 175795006
• Molecular Formula: C31H31ClF5N7O2
• Molecular Weight: 664.08 g/mol
• Exact Mass: 663.21
• IUPAC Name: 7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline
• SMILES: Cc1cc2[nH]ncc2c(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1OC(F)(F)Cl
• InChI: InChI=1S/C31H31ClF5N7O2/c1-15-7-22-20(10-38-42-22)23(27(15)46-31(32,36)37)24-21(34)8-19-26(25(24)35)40-29(41-28(19)43-12-17-3-4-18(13-43)39-17)45-14-30-5-2-6-44(30)11-16(33)9-30/h7-8,10,16-18,39H,2-6,9,11-14H2,1H3,(H,38,42)/t16-,17-,18+,30+/m1/s1
• InChIKey: NPXCERXZWJWTDL-UZJHXVPPSA-N
• XLogP: 5.82
• TPSA: 91.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.08
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline?

The IUPAC name of 7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline (CID 175795006) is 7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline.

What is the SMILES notation for 7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline?

The canonical SMILES for 7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline is Cc1cc2[nH]ncc2c(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1OC(F)(F)Cl.

What is the InChIKey of 7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline?

The InChIKey is NPXCERXZWJWTDL-UZJHXVPPSA-N. The full InChI is InChI=1S/C31H31ClF5N7O2/c1-15-7-22-20(10-38-42-22)23(27(15)46-31(32,36)37)24-21(34)8-19-26(25(24)35)40-29(41-28(19)43-12-17-3-4-18(13-43)39-17)45-14-30-5-2-6-44(30)11-16(33)9-30/h7-8,10,16-18,39H,2-6,9,11-14H2,1H3,(H,38,42)/t16-,17-,18+,30+/m1/s1.

What are the key properties of 7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline?

7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline has a molecular weight of 664.08 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-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]quinazoline is sourced from PubChem (CID 175795006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).