(3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol

C29H31ClF5N5O2 — CID 169153722

About (3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 169153722) has the molecular formula C29H31ClF5N5O2 and a molecular weight of 612.04 g/mol. Its IUPAC name is (3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 169153722
• Molecular Formula: C29H31ClF5N5O2
• Molecular Weight: 612.04 g/mol
• Exact Mass: 611.21
• IUPAC Name: (3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
• SMILES: C[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(N)cc(Cl)c4C(F)(F)F)ccc23)C1
• InChI: InChI=1S/C29H31ClF5N5O2/c1-27(41)6-2-8-39(14-27)25-19-5-4-18(20-10-17(36)11-21(30)22(20)29(33,34)35)23(32)24(19)37-26(38-25)42-15-28-7-3-9-40(28)13-16(31)12-28/h4-5,10-11,16,41H,2-3,6-9,12-15,36H2,1H3/t16-,27-,28+/m1/s1
• InChIKey: VTYVPNGAMFMPAI-JOLLRLPSSA-N
• XLogP: 6.00
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.04
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol (CID 169153722) is (3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for (3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol is C[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(N)cc(Cl)c4C(F)(F)F)ccc23)C1.

What is the InChIKey of (3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is VTYVPNGAMFMPAI-JOLLRLPSSA-N. The full InChI is InChI=1S/C29H31ClF5N5O2/c1-27(41)6-2-8-39(14-27)25-19-5-4-18(20-10-17(36)11-21(30)22(20)29(33,34)35)23(32)24(19)37-26(38-25)42-15-28-7-3-9-40(28)13-16(31)12-28/h4-5,10-11,16,41H,2-3,6-9,12-15,36H2,1H3/t16-,27-,28+/m1/s1.

What are the key properties of (3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?

(3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 612.04 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 169153722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).