5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C34H35F3N8O2 — CID 164534437

IUPAC5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(c6ncn[nH]6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H35F3N8O2/c1-2-23-26(36)7-6-19-11-22(46)12-24(27(19)23)29-28(37)30-25(14-38-29)32(44-9-3-5-20(15-44)31-39-18-40-43-31)42-33(41-30)47-17-34-8-4-10-45(34)16-21(35)13-34/h6-7,11-12,14,18,20-21,46H,2-5,8-10,13,15-17H2,1H3,(H,39,40,43)/t20?,21-,34+/m1/s1
InChIKeyXNKUDKLPYJZIFG-IFBBYSKTSA-N
MW644.70 g/mol
LogP5.85
Rot. Bonds7

About 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 164534437) has the molecular formula C34H35F3N8O2 and a molecular weight of 644.70 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID164534437
Molecular FormulaC34H35F3N8O2
Molecular Weight644.70 g/mol
Exact Mass644.28
IUPAC Name5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(c6ncn[nH]6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H35F3N8O2/c1-2-23-26(36)7-6-19-11-22(46)12-24(27(19)23)29-28(37)30-25(14-38-29)32(44-9-3-5-20(15-44)31-39-18-40-43-31)42-33(41-30)47-17-34-8-4-10-45(34)16-21(35)13-34/h6-7,11-12,14,18,20-21,46H,2-5,8-10,13,15-17H2,1H3,(H,39,40,43)/t20?,21-,34+/m1/s1
InChIKeyXNKUDKLPYJZIFG-IFBBYSKTSA-N
XLogP5.85
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 164534437) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(c6ncn[nH]6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is XNKUDKLPYJZIFG-IFBBYSKTSA-N. The full InChI is InChI=1S/C34H35F3N8O2/c1-2-23-26(36)7-6-19-11-22(46)12-24(27(19)23)29-28(37)30-25(14-38-29)32(44-9-3-5-20(15-44)31-39-18-40-43-31)42-33(41-30)47-17-34-8-4-10-45(34)16-21(35)13-34/h6-7,11-12,14,18,20-21,46H,2-5,8-10,13,15-17H2,1H3,(H,39,40,43)/t20?,21-,34+/m1/s1.
What are the key properties of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 644.70 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 164534437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).