(Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one

C33H32F3N9O2S — CID 170438963

About (Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one

(Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one (PubChem CID 170438963) has the molecular formula C33H32F3N9O2S and a molecular weight of 675.74 g/mol. Its IUPAC name is (Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one
• PubChem CID: 170438963
• Molecular Formula: C33H32F3N9O2S
• Molecular Weight: 675.74 g/mol
• Exact Mass: 675.24
• IUPAC Name: (Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one
• SMILES: Cn1ncc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6nccs6)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c21
• InChI: InChI=1S/C33H32F3N9O2S/c1-42-29-20(16-39-42)4-2-5-22(29)27-26(36)28-23(17-38-27)30(41-32(40-28)47-19-33-6-3-8-45(33)18-21(34)15-33)43-9-11-44(12-10-43)31(46)24(35)14-25-37-7-13-48-25/h2,4-5,7,13-14,16-17,21H,3,6,8-12,15,18-19H2,1H3/b24-14-/t21-,33+/m1/s1
• InChIKey: IUNWDJJLUWFLHB-XMCSMSCCSA-N
• XLogP: 4.79
• TPSA: 105.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.74
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The IUPAC name of (Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one (CID 170438963) is (Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one.

What is the SMILES notation for (Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The canonical SMILES for (Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one is Cn1ncc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6nccs6)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c21.

What is the InChIKey of (Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The InChIKey is IUNWDJJLUWFLHB-XMCSMSCCSA-N. The full InChI is InChI=1S/C33H32F3N9O2S/c1-42-29-20(16-39-42)4-2-5-22(29)27-26(36)28-23(17-38-27)30(41-32(40-28)47-19-33-6-3-8-45(33)18-21(34)15-33)43-9-11-44(12-10-43)31(46)24(35)14-25-37-7-13-48-25/h2,4-5,7,13-14,16-17,21H,3,6,8-12,15,18-19H2,1H3/b24-14-/t21-,33+/m1/s1.

What are the key properties of (Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

(Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one has a molecular weight of 675.74 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-fluoro-1-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 170438963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).