1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide

C34H35ClF5N9O3S — CID 170059687

About 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide

1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 170059687) has the molecular formula C34H35ClF5N9O3S and a molecular weight of 780.22 g/mol. Its IUPAC name is 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 170059687
• Molecular Formula: C34H35ClF5N9O3S
• Molecular Weight: 780.22 g/mol
• Exact Mass: 779.22
• IUPAC Name: 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)C1CCCN1C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)CC(F)(F)C1
• InChI: InChI=1S/C34H35ClF5N9O3S/c35-20-11-19-25(24(38)23(20)18-4-5-21(37)27-26(18)43-30(42)53-27)44-31(52-16-33-6-2-7-48(33)13-17(36)12-33)45-29(19)46-9-10-47(15-34(39,40)14-46)32(51)49-8-1-3-22(49)28(41)50/h4-5,11,17,22H,1-3,6-10,12-16H2,(H2,41,50)(H2,42,43)/t17-,22?,33+/m1/s1
• InChIKey: BEZVJWLYIJZMEI-UHDLPIFPSA-N
• XLogP: 5.20
• TPSA: 147.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.22
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide (CID 170059687) is 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)CC(F)(F)C1.

What is the InChIKey of 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is BEZVJWLYIJZMEI-UHDLPIFPSA-N. The full InChI is InChI=1S/C34H35ClF5N9O3S/c35-20-11-19-25(24(38)23(20)18-4-5-21(37)27-26(18)43-30(42)53-27)44-31(52-16-33-6-2-7-48(33)13-17(36)12-33)45-29(19)46-9-10-47(15-34(39,40)14-46)32(51)49-8-1-3-22(49)28(41)50/h4-5,11,17,22H,1-3,6-10,12-16H2,(H2,41,50)(H2,42,43)/t17-,22?,33+/m1/s1.

What are the key properties of 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide?

1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 780.22 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170059687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).