tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

C38H44ClF5N6O3 — CID 174349097

About tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 174349097) has the molecular formula C38H44ClF5N6O3 and a molecular weight of 763.25 g/mol. Its IUPAC name is tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
• PubChem CID: 174349097
• Molecular Formula: C38H44ClF5N6O3
• Molecular Weight: 763.25 g/mol
• Exact Mass: 762.31
• IUPAC Name: tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
• SMILES: Cc1cc(C)c(C(F)(F)F)c(-c2c(Cl)cc3c(N4CC[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(OC[C@@]45C[C@@H](F)CN4CC4(CC4)C5)nc3c2F)n1
• InChI: InChI=1S/C38H44ClF5N6O3/c1-20-12-21(2)45-31(28(20)38(42,43)44)27-26(39)13-25-30(29(27)41)46-33(52-19-37-14-22(40)15-49(37)18-36(17-37)9-10-36)47-32(25)48-11-8-23-6-7-24(16-48)50(23)34(51)53-35(3,4)5/h12-13,22-24H,6-11,14-19H2,1-5H3/t22-,23-,24+,37+/m1/s1
• InChIKey: GFWRNHBKZUGTRX-QJNCZBDWSA-N
• XLogP: 8.44
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.25
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (CID 174349097) is tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is Cc1cc(C)c(C(F)(F)F)c(-c2c(Cl)cc3c(N4CC[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(OC[C@@]45C[C@@H](F)CN4CC4(CC4)C5)nc3c2F)n1.

What is the InChIKey of tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

The InChIKey is GFWRNHBKZUGTRX-QJNCZBDWSA-N. The full InChI is InChI=1S/C38H44ClF5N6O3/c1-20-12-21(2)45-31(28(20)38(42,43)44)27-26(39)13-25-30(29(27)41)46-33(52-19-37-14-22(40)15-49(37)18-36(17-37)9-10-36)47-32(25)48-11-8-23-6-7-24(16-48)50(23)34(51)53-35(3,4)5/h12-13,22-24H,6-11,14-19H2,1-5H3/t22-,23-,24+,37+/m1/s1.

What are the key properties of tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 763.25 g/mol, XLogP of 8.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,6R)-3-[6-chloro-7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8R)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 174349097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).