[(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate

C33H34F5N7O3 — CID 177150174

About [(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate

[(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate (PubChem CID 177150174) has the molecular formula C33H34F5N7O3 and a molecular weight of 671.67 g/mol. Its IUPAC name is [(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate.

Molecular Properties

• Compound Name: [(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate
• PubChem CID: 177150174
• Molecular Formula: C33H34F5N7O3
• Molecular Weight: 671.67 g/mol
• Exact Mass: 671.26
• IUPAC Name: [(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate
• SMILES: C/C=C\c1c(C(F)(F)F)cc2[nH]ncc2c1-c1ncc2c(N3CCC[C@@](C)(OC=O)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
• InChI: InChI=1S/C33H34F5N7O3/c1-3-6-20-23(33(36,37)38)11-24-21(14-40-43-24)25(20)28-26(35)27-22(13-39-28)29(44-9-4-7-31(2,16-44)48-18-46)42-30(41-27)47-17-32-8-5-10-45(32)15-19(34)12-32/h3,6,11,13-14,18-19H,4-5,7-10,12,15-17H2,1-2H3,(H,40,43)/b6-3-/t19-,31-,32+/m1/s1
• InChIKey: CCNGCGQCKVRNIB-KKPPMXNUSA-N
• XLogP: 6.25
• TPSA: 109.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.67
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate?

The IUPAC name of [(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate (CID 177150174) is [(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate.

What is the SMILES notation for [(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate?

The canonical SMILES for [(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate is C/C=C\c1c(C(F)(F)F)cc2[nH]ncc2c1-c1ncc2c(N3CCC[C@@](C)(OC=O)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F.

What is the InChIKey of [(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate?

The InChIKey is CCNGCGQCKVRNIB-KKPPMXNUSA-N. The full InChI is InChI=1S/C33H34F5N7O3/c1-3-6-20-23(33(36,37)38)11-24-21(14-40-43-24)25(20)28-26(35)27-22(13-39-28)29(44-9-4-7-31(2,16-44)48-18-46)42-30(41-27)47-17-32-8-5-10-45(32)15-19(34)12-32/h3,6,11,13-14,18-19H,4-5,7-10,12,15-17H2,1-2H3,(H,40,43)/b6-3-/t19-,31-,32+/m1/s1.

What are the key properties of [(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate?

[(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate has a molecular weight of 671.67 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate is sourced from PubChem (CID 177150174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).