(2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)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

C57H63ClFN11O7 — CID 156885053

IUPAC(2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)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
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ccnn2C)cc1)c1cc(OCC2CCN(CCOc3nc(N4CCN[C@@H](CC#N)C4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)CC2)no1
InChIInChI=1S/C57H63ClFN11O7/c1-33(2)50(56(74)70-31-41(72)27-47(70)55(73)63-34(3)36-9-11-37(12-10-36)46-14-18-62-67(46)4)48-29-49(66-77-48)76-32-35-15-20-68(21-16-35)23-24-75-57-64-53-44(54(65-57)69-22-19-61-39(30-69)13-17-60)28-45(58)51(52(53)59)43-26-40(71)25-38-7-5-6-8-42(38)43/h5-12,14,18,25-26,28-29,33-35,39,41,47,50,61,71-72H,13,15-16,19-24,27,30-32H2,1-4H3,(H,63,73)/t34-,39-,41+,47-,50+/m0/s1
InChIKeyUDRUJLJEDMEPGW-YNDCGLPHSA-N
MW1068.65 g/mol
LogP7.78
Rot. Bonds17

About (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)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)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 156885053) has the molecular formula C57H63ClFN11O7 and a molecular weight of 1068.65 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)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)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 CID156885053
Molecular FormulaC57H63ClFN11O7
Molecular Weight1068.65 g/mol
Exact Mass1067.46
IUPAC Name(2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)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
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ccnn2C)cc1)c1cc(OCC2CCN(CCOc3nc(N4CCN[C@@H](CC#N)C4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)CC2)no1
InChIInChI=1S/C57H63ClFN11O7/c1-33(2)50(56(74)70-31-41(72)27-47(70)55(73)63-34(3)36-9-11-37(12-10-36)46-14-18-62-67(46)4)48-29-49(66-77-48)76-32-35-15-20-68(21-16-35)23-24-75-57-64-53-44(54(65-57)69-22-19-61-39(30-69)13-17-60)28-45(58)51(52(53)59)43-26-40(71)25-38-7-5-6-8-42(38)43/h5-12,14,18,25-26,28-29,33-35,39,41,47,50,61,71-72H,13,15-16,19-24,27,30-32H2,1-4H3,(H,63,73)/t34-,39-,41+,47-,50+/m0/s1
InChIKeyUDRUJLJEDMEPGW-YNDCGLPHSA-N
XLogP7.78
TPSA220.26 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.65
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)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)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)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 156885053) is (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)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)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)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 CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ccnn2C)cc1)c1cc(OCC2CCN(CCOc3nc(N4CCN[C@@H](CC#N)C4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)CC2)no1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)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 UDRUJLJEDMEPGW-YNDCGLPHSA-N. The full InChI is InChI=1S/C57H63ClFN11O7/c1-33(2)50(56(74)70-31-41(72)27-47(70)55(73)63-34(3)36-9-11-37(12-10-36)46-14-18-62-67(46)4)48-29-49(66-77-48)76-32-35-15-20-68(21-16-35)23-24-75-57-64-53-44(54(65-57)69-22-19-61-39(30-69)13-17-60)28-45(58)51(52(53)59)43-26-40(71)25-38-7-5-6-8-42(38)43/h5-12,14,18,25-26,28-29,33-35,39,41,47,50,61,71-72H,13,15-16,19-24,27,30-32H2,1-4H3,(H,63,73)/t34-,39-,41+,47-,50+/m0/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)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)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 1068.65 g/mol, XLogP of 7.78, 17 rotatable bonds, 4 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)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 156885053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).