3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C28H27ClF3N7O2 — CID 169184563

About 3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 169184563) has the molecular formula C28H27ClF3N7O2 and a molecular weight of 586.02 g/mol. Its IUPAC name is 3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
• PubChem CID: 169184563
• Molecular Formula: C28H27ClF3N7O2
• Molecular Weight: 586.02 g/mol
• Exact Mass: 585.19
• IUPAC Name: 3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
• SMILES: Fc1ccc2[nH]nc(-c3ncc4c(N5CC6CCC(C5)O6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c2c1Cl
• InChI: InChI=1S/C28H27ClF3N7O2/c29-21-18(31)4-5-19-20(21)24(37-36-19)25-22(32)23-17(9-33-25)26(38-11-15-2-3-16(12-38)41-15)35-27(34-23)40-13-28-6-1-7-39(28)10-14(30)8-28/h4-5,9,14-16H,1-3,6-8,10-13H2,(H,36,37)/t14-,15?,16?,28+/m1/s1
• InChIKey: XPSBIDXKJMUDHV-UBWOZRIOSA-N
• XLogP: 4.82
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.02
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The IUPAC name of 3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 169184563) is 3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

What is the SMILES notation for 3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The canonical SMILES for 3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is Fc1ccc2[nH]nc(-c3ncc4c(N5CC6CCC(C5)O6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c2c1Cl.

What is the InChIKey of 3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The InChIKey is XPSBIDXKJMUDHV-UBWOZRIOSA-N. The full InChI is InChI=1S/C28H27ClF3N7O2/c29-21-18(31)4-5-19-20(21)24(37-36-19)25-22(32)23-17(9-33-25)26(38-11-15-2-3-16(12-38)41-15)35-27(34-23)40-13-28-6-1-7-39(28)10-14(30)8-28/h4-5,9,14-16H,1-3,6-8,10-13H2,(H,36,37)/t14-,15?,16?,28+/m1/s1.

What are the key properties of 3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 586.02 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(4-chloro-5-fluoro-1H-indazol-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 169184563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).