(2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C57H72FN13O6S — CID 156701178

IUPAC(2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CN2CCN(C(=O)c3ccc(Nc4nc(C5CC5)cn5c(-c6cn[nH]c6)cnc45)c(F)c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C57H72FN13O6S/c1-35(37-13-17-39(18-14-37)50-36(2)61-34-78-50)64-54(75)46-27-42(72)31-71(46)56(77)51(57(3,4)5)67-48(73)12-10-8-6-7-9-11-21-59-49(74)33-68-22-24-69(25-23-68)55(76)40-19-20-44(43(58)26-40)65-52-53-60-30-47(41-28-62-63-29-41)70(53)32-45(66-52)38-15-16-38/h13-14,17-20,26,28-30,32,34-35,38,42,46,51,72H,6-12,15-16,21-25,27,31,33H2,1-5H3,(H,59,74)(H,62,63)(H,64,75)(H,65,66)(H,67,73)/t35-,42-,46+,51+/m0/s1
InChIKeySGRIMIBXMDGBJB-ZWEAWMSSSA-N
MW1086.35 g/mol
LogP7.29
Rot. Bonds22

About (2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156701178) has the molecular formula C57H72FN13O6S and a molecular weight of 1086.35 g/mol. Its IUPAC name is (2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID156701178
Molecular FormulaC57H72FN13O6S
Molecular Weight1086.35 g/mol
Exact Mass1085.54
IUPAC Name(2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CN2CCN(C(=O)c3ccc(Nc4nc(C5CC5)cn5c(-c6cn[nH]c6)cnc45)c(F)c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C57H72FN13O6S/c1-35(37-13-17-39(18-14-37)50-36(2)61-34-78-50)64-54(75)46-27-42(72)31-71(46)56(77)51(57(3,4)5)67-48(73)12-10-8-6-7-9-11-21-59-49(74)33-68-22-24-69(25-23-68)55(76)40-19-20-44(43(58)26-40)65-52-53-60-30-47(41-28-62-63-29-41)70(53)32-45(66-52)38-15-16-38/h13-14,17-20,26,28-30,32,34-35,38,42,46,51,72H,6-12,15-16,21-25,27,31,33H2,1-5H3,(H,59,74)(H,62,63)(H,64,75)(H,65,66)(H,67,73)/t35-,42-,46+,51+/m0/s1
InChIKeySGRIMIBXMDGBJB-ZWEAWMSSSA-N
XLogP7.29
TPSA235.18 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001086.35
LogP ≤ 57.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-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 (2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156701178) is (2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-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](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CN2CCN(C(=O)c3ccc(Nc4nc(C5CC5)cn5c(-c6cn[nH]c6)cnc45)c(F)c3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is SGRIMIBXMDGBJB-ZWEAWMSSSA-N. The full InChI is InChI=1S/C57H72FN13O6S/c1-35(37-13-17-39(18-14-37)50-36(2)61-34-78-50)64-54(75)46-27-42(72)31-71(46)56(77)51(57(3,4)5)67-48(73)12-10-8-6-7-9-11-21-59-49(74)33-68-22-24-69(25-23-68)55(76)40-19-20-44(43(58)26-40)65-52-53-60-30-47(41-28-62-63-29-41)70(53)32-45(66-52)38-15-16-38/h13-14,17-20,26,28-30,32,34-35,38,42,46,51,72H,6-12,15-16,21-25,27,31,33H2,1-5H3,(H,59,74)(H,62,63)(H,64,75)(H,65,66)(H,67,73)/t35-,42-,46+,51+/m0/s1.
What are the key properties of (2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1086.35 g/mol, XLogP of 7.29, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156701178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).