5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol

C35H32F3N5O2 — CID 175680488

IUPAC5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc(C#C)c4c(N5CCC[C@@H](C)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H32F3N5O2/c1-4-24-26(37)10-9-21-14-23(44)15-25(28(21)24)31-30(38)32-29(27(5-2)39-31)33(42-12-6-8-20(3)17-42)41-34(40-32)45-19-35-11-7-13-43(35)18-22(36)16-35/h1-2,9-10,14-15,20,22,44H,6-8,11-13,16-19H2,3H3/t20-,22-,35+/m1/s1
InChIKeyXCEFKDDIRAEALY-FHWGDTPFSA-N
MW611.67 g/mol
LogP5.98
Rot. Bonds5

About 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol

5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol (PubChem CID 175680488) has the molecular formula C35H32F3N5O2 and a molecular weight of 611.67 g/mol. Its IUPAC name is 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
PubChem CID175680488
Molecular FormulaC35H32F3N5O2
Molecular Weight611.67 g/mol
Exact Mass611.25
IUPAC Name5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc(C#C)c4c(N5CCC[C@@H](C)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H32F3N5O2/c1-4-24-26(37)10-9-21-14-23(44)15-25(28(21)24)31-30(38)32-29(27(5-2)39-31)33(42-12-6-8-20(3)17-42)41-34(40-32)45-19-35-11-7-13-43(35)18-22(36)16-35/h1-2,9-10,14-15,20,22,44H,6-8,11-13,16-19H2,3H3/t20-,22-,35+/m1/s1
InChIKeyXCEFKDDIRAEALY-FHWGDTPFSA-N
XLogP5.98
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?
The IUPAC name of 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol (CID 175680488) is 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?
The canonical SMILES for 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#C)c4c(N5CCC[C@@H](C)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?
The InChIKey is XCEFKDDIRAEALY-FHWGDTPFSA-N. The full InChI is InChI=1S/C35H32F3N5O2/c1-4-24-26(37)10-9-21-14-23(44)15-25(28(21)24)31-30(38)32-29(27(5-2)39-31)33(42-12-6-8-20(3)17-42)41-34(40-32)45-19-35-11-7-13-43(35)18-22(36)16-35/h1-2,9-10,14-15,20,22,44H,6-8,11-13,16-19H2,3H3/t20-,22-,35+/m1/s1.
What are the key properties of 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?
5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol has a molecular weight of 611.67 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 175680488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).