(2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H64ClF2N11O8 — CID 156885210

IUPAC(2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC=C(F)C(=O)N1CCN(c2nc(OCCN3CCC(COc4cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6ccnn6C)cc5)C(C)C)on4)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N
InChIInChI=1S/C60H64ClF2N11O8/c1-34(2)52(59(79)74-32-43(76)28-49(74)57(77)66-36(4)38-10-12-39(13-11-38)48-15-19-65-70(48)5)50-30-51(69-82-50)81-33-37-16-20-71(21-17-37)24-25-80-60-67-55-46(56(68-60)72-22-23-73(58(78)35(3)62)41(31-72)14-18-64)29-47(61)53(54(55)63)45-27-42(75)26-40-8-6-7-9-44(40)45/h6-13,15,19,26-27,29-30,34,36-37,41,43,49,52,75-76H,3,14,16-17,20-25,28,31-33H2,1-2,4-5H3,(H,66,77)/t36-,41-,43+,49-,52+/m0/s1
InChIKeyFREOHBWWGLOELM-WMXLEYTLSA-N
MW1140.69 g/mol
LogP8.50
Rot. Bonds18

About (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156885210) has the molecular formula C60H64ClF2N11O8 and a molecular weight of 1140.69 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID156885210
Molecular FormulaC60H64ClF2N11O8
Molecular Weight1140.69 g/mol
Exact Mass1139.46
IUPAC Name(2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC=C(F)C(=O)N1CCN(c2nc(OCCN3CCC(COc4cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6ccnn6C)cc5)C(C)C)on4)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N
InChIInChI=1S/C60H64ClF2N11O8/c1-34(2)52(59(79)74-32-43(76)28-49(74)57(77)66-36(4)38-10-12-39(13-11-38)48-15-19-65-70(48)5)50-30-51(69-82-50)81-33-37-16-20-71(21-17-37)24-25-80-60-67-55-46(56(68-60)72-22-23-73(58(78)35(3)62)41(31-72)14-18-64)29-47(61)53(54(55)63)45-27-42(75)26-40-8-6-7-9-44(40)45/h6-13,15,19,26-27,29-30,34,36-37,41,43,49,52,75-76H,3,14,16-17,20-25,28,31-33H2,1-2,4-5H3,(H,66,77)/t36-,41-,43+,49-,52+/m0/s1
InChIKeyFREOHBWWGLOELM-WMXLEYTLSA-N
XLogP8.50
TPSA228.54 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.69
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156885210) is (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is C=C(F)C(=O)N1CCN(c2nc(OCCN3CCC(COc4cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6ccnn6C)cc5)C(C)C)on4)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N.
What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is FREOHBWWGLOELM-WMXLEYTLSA-N. The full InChI is InChI=1S/C60H64ClF2N11O8/c1-34(2)52(59(79)74-32-43(76)28-49(74)57(77)66-36(4)38-10-12-39(13-11-38)48-15-19-65-70(48)5)50-30-51(69-82-50)81-33-37-16-20-71(21-17-37)24-25-80-60-67-55-46(56(68-60)72-22-23-73(58(78)35(3)62)41(31-72)14-18-64)29-47(61)53(54(55)63)45-27-42(75)26-40-8-6-7-9-44(40)45/h6-13,15,19,26-27,29-30,34,36-37,41,43,49,52,75-76H,3,14,16-17,20-25,28,31-33H2,1-2,4-5H3,(H,66,77)/t36-,41-,43+,49-,52+/m0/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1140.69 g/mol, XLogP of 8.50, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156885210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).