(2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 161249981) has the molecular formula C55H58ClFN10O4S2 and a molecular weight of 1041.72 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID	161249981
Molecular Formula	C55H58ClFN10O4S2
Molecular Weight	1041.72 g/mol
Exact Mass	1040.38
IUPAC Name	(2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES	Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C(C)C)n2cc(-c3cc(F)cc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)c3)cn2)cc1
InChI	InChI=1S/C55H58ClFN10O4S2/c1-28(2)50(54(70)65-25-29(3)17-46(65)53(69)60-31(5)35-9-11-37(12-10-35)51-32(6)58-27-72-51)66-26-39(24-59-66)38-18-41(57)20-43(19-38)71-44-21-42(22-44)61-47(68)23-45-52-64-63-34(8)67(52)55-48(30(4)33(7)73-55)49(62-45)36-13-15-40(56)16-14-36/h9-16,18-20,24,26-29,31,42,44-46,50H,17,21-23,25H2,1-8H3,(H,60,69)(H,61,68)/t29-,31+,42?,44?,45+,46+,50+/m1/s1
InChIKey	XDGOSZCZNZZZRG-WLDUQEAUSA-N
XLogP	10.66
TPSA	161.52 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	14
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.72
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Analyze (2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 161249981) is (2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C(C)C)n2cc(-c3cc(F)cc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)c3)cn2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is XDGOSZCZNZZZRG-WLDUQEAUSA-N. The full InChI is InChI=1S/C55H58ClFN10O4S2/c1-28(2)50(54(70)65-25-29(3)17-46(65)53(69)60-31(5)35-9-11-37(12-10-35)51-32(6)58-27-72-51)66-26-39(24-59-66)38-18-41(57)20-43(19-38)71-44-21-42(22-44)61-47(68)23-45-52-64-63-34(8)67(52)55-48(30(4)33(7)73-55)49(62-45)36-13-15-40(56)16-14-36/h9-16,18-20,24,26-29,31,42,44-46,50H,17,21-23,25H2,1-8H3,(H,60,69)(H,61,68)/t29-,31+,42?,44?,45+,46+,50+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 161249981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).