tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate

C48H53ClF5N7O5 — CID 175997520

About tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate

tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate (PubChem CID 175997520) has the molecular formula C48H53ClF5N7O5 and a molecular weight of 938.44 g/mol. Its IUPAC name is tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate
• PubChem CID: 175997520
• Molecular Formula: C48H53ClF5N7O5
• Molecular Weight: 938.44 g/mol
• Exact Mass: 937.37
• IUPAC Name: tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)cc4c(NC5CC(NC(=O)OC(C)(C)C)C5)nc(OC[C@]56CCCN5C[C@H](F)C6)nc4c3F)n2)cc1
• InChI: InChI=1S/C48H53ClF5N7O5/c1-27-18-37(60(23-28-8-12-33(63-5)13-9-28)24-29-10-14-34(64-6)15-11-29)57-42(39(27)48(52,53)54)38-36(49)21-35-41(40(38)51)58-44(65-26-47-16-7-17-61(47)25-30(50)22-47)59-43(35)55-31-19-32(20-31)56-45(62)66-46(2,3)4/h8-15,18,21,30-32H,7,16-17,19-20,22-26H2,1-6H3,(H,56,62)(H,55,58,59)/t30-,31?,32?,47-/m1/s1
• InChIKey: DRKVQSJJFRLWNL-VRMCGQLLSA-N
• XLogP: 10.46
• TPSA: 123.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.44
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate (CID 175997520) is tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)cc4c(NC5CC(NC(=O)OC(C)(C)C)C5)nc(OC[C@]56CCCN5C[C@H](F)C6)nc4c3F)n2)cc1.

What is the InChIKey of tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate?

The InChIKey is DRKVQSJJFRLWNL-VRMCGQLLSA-N. The full InChI is InChI=1S/C48H53ClF5N7O5/c1-27-18-37(60(23-28-8-12-33(63-5)13-9-28)24-29-10-14-34(64-6)15-11-29)57-42(39(27)48(52,53)54)38-36(49)21-35-41(40(38)51)58-44(65-26-47-16-7-17-61(47)25-30(50)22-47)59-43(35)55-31-19-32(20-31)56-45(62)66-46(2,3)4/h8-15,18,21,30-32H,7,16-17,19-20,22-26H2,1-6H3,(H,56,62)(H,55,58,59)/t30-,31?,32?,47-/m1/s1.

What are the key properties of tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate?

tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate has a molecular weight of 938.44 g/mol, XLogP of 10.46, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 175997520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).