2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C37H36F3N11O2 — CID 176509870

IUPAC2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCc1nccc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5c(C)cc(F)c6[nH]ncc56)ncc34)C[C@@H]2CC#N)n1
InChIInChI=1S/C37H36F3N11O2/c1-21-14-28(39)32-26(17-44-48-32)30(21)34-31(40)33-27(16-43-34)35(47-36(46-33)53-20-37-8-3-11-50(37)18-23(38)15-37)49-12-13-51(25(19-49)6-9-41)29(52)5-4-24-7-10-42-22(2)45-24/h4-5,7,10,14,16-17,23,25H,3,6,8,11-13,15,18-20H2,1-2H3,(H,44,48)/b5-4+/t23-,25+,37+/m1/s1
InChIKeyRESCLQLVGHUZBG-CKRZUNECSA-N
MW723.76 g/mol
LogP4.85
Rot. Bonds8

About 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 176509870) has the molecular formula C37H36F3N11O2 and a molecular weight of 723.76 g/mol. Its IUPAC name is 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID176509870
Molecular FormulaC37H36F3N11O2
Molecular Weight723.76 g/mol
Exact Mass723.30
IUPAC Name2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCc1nccc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5c(C)cc(F)c6[nH]ncc56)ncc34)C[C@@H]2CC#N)n1
InChIInChI=1S/C37H36F3N11O2/c1-21-14-28(39)32-26(17-44-48-32)30(21)34-31(40)33-27(16-43-34)35(47-36(46-33)53-20-37-8-3-11-50(37)18-23(38)15-37)49-12-13-51(25(19-49)6-9-41)29(52)5-4-24-7-10-42-22(2)45-24/h4-5,7,10,14,16-17,23,25H,3,6,8,11-13,15,18-20H2,1-2H3,(H,44,48)/b5-4+/t23-,25+,37+/m1/s1
InChIKeyRESCLQLVGHUZBG-CKRZUNECSA-N
XLogP4.85
TPSA152.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.76
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 176509870) is 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is Cc1nccc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5c(C)cc(F)c6[nH]ncc56)ncc34)C[C@@H]2CC#N)n1.
What is the InChIKey of 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is RESCLQLVGHUZBG-CKRZUNECSA-N. The full InChI is InChI=1S/C37H36F3N11O2/c1-21-14-28(39)32-26(17-44-48-32)30(21)34-31(40)33-27(16-43-34)35(47-36(46-33)53-20-37-8-3-11-50(37)18-23(38)15-37)49-12-13-51(25(19-49)6-9-41)29(52)5-4-24-7-10-42-22(2)45-24/h4-5,7,10,14,16-17,23,25H,3,6,8,11-13,15,18-20H2,1-2H3,(H,44,48)/b5-4+/t23-,25+,37+/m1/s1.
What are the key properties of 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 723.76 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 176509870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).