2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide

C48H38Cl4N16O4S2 — CID 137473001

IUPAC2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESN[C@@H]1C[C@@H](c2nc(C(=O)NCc3[nH]nc4ccc(Cl)cc34)cs2)N(C(=O)c2cn3cc(Cl)c(N[C@@H]4C[C@@H](c5nc(C(=O)NCc6[nH]nc7cc(Cl)ccc67)cs5)N(C(=O)c5cn6cc(Cl)ccc6n5)C4)cc3n2)C1
InChIInChI=1S/C48H38Cl4N16O4S2/c49-22-2-5-30-28(7-22)34(64-61-30)13-55-44(70)37-20-73-45(59-37)39-9-25(53)15-67(39)47(71)36-19-66-17-29(52)32(11-42(66)58-36)56-26-10-40(68(16-26)48(72)35-18-65-14-24(51)3-6-41(65)57-35)46-60-38(21-74-46)43(69)54-12-33-27-4-1-23(50)8-31(27)62-63-33/h1-8,11,14,17-21,25-26,39-40,56H,9-10,12-13,15-16,53H2,(H,54,69)(H,55,70)(H,61,64)(H,62,63)/t25-,26-,39+,40+/m1/s1
InChIKeyUMMNITKXPNLIJE-KCEYFWSYSA-N
MW1108.89 g/mol
LogP8.10
Rot. Bonds12

About 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide

2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 137473001) has the molecular formula C48H38Cl4N16O4S2 and a molecular weight of 1108.89 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID137473001
Molecular FormulaC48H38Cl4N16O4S2
Molecular Weight1108.89 g/mol
Exact Mass1106.15
IUPAC Name2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESN[C@@H]1C[C@@H](c2nc(C(=O)NCc3[nH]nc4ccc(Cl)cc34)cs2)N(C(=O)c2cn3cc(Cl)c(N[C@@H]4C[C@@H](c5nc(C(=O)NCc6[nH]nc7cc(Cl)ccc67)cs5)N(C(=O)c5cn6cc(Cl)ccc6n5)C4)cc3n2)C1
InChIInChI=1S/C48H38Cl4N16O4S2/c49-22-2-5-30-28(7-22)34(64-61-30)13-55-44(70)37-20-73-45(59-37)39-9-25(53)15-67(39)47(71)36-19-66-17-29(52)32(11-42(66)58-36)56-26-10-40(68(16-26)48(72)35-18-65-14-24(51)3-6-41(65)57-35)46-60-38(21-74-46)43(69)54-12-33-27-4-1-23(50)8-31(27)62-63-33/h1-8,11,14,17-21,25-26,39-40,56H,9-10,12-13,15-16,53H2,(H,54,69)(H,55,70)(H,61,64)(H,62,63)/t25-,26-,39+,40+/m1/s1
InChIKeyUMMNITKXPNLIJE-KCEYFWSYSA-N
XLogP8.10
TPSA254.61 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001108.89
LogP ≤ 58.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide (CID 137473001) is 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide is N[C@@H]1C[C@@H](c2nc(C(=O)NCc3[nH]nc4ccc(Cl)cc34)cs2)N(C(=O)c2cn3cc(Cl)c(N[C@@H]4C[C@@H](c5nc(C(=O)NCc6[nH]nc7cc(Cl)ccc67)cs5)N(C(=O)c5cn6cc(Cl)ccc6n5)C4)cc3n2)C1.
What is the InChIKey of 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is UMMNITKXPNLIJE-KCEYFWSYSA-N. The full InChI is InChI=1S/C48H38Cl4N16O4S2/c49-22-2-5-30-28(7-22)34(64-61-30)13-55-44(70)37-20-73-45(59-37)39-9-25(53)15-67(39)47(71)36-19-66-17-29(52)32(11-42(66)58-36)56-26-10-40(68(16-26)48(72)35-18-65-14-24(51)3-6-41(65)57-35)46-60-38(21-74-46)43(69)54-12-33-27-4-1-23(50)8-31(27)62-63-33/h1-8,11,14,17-21,25-26,39-40,56H,9-10,12-13,15-16,53H2,(H,54,69)(H,55,70)(H,61,64)(H,62,63)/t25-,26-,39+,40+/m1/s1.
What are the key properties of 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1108.89 g/mol, XLogP of 8.10, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[(6-chloro-2H-indazol-3-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(5-chloro-2H-indazol-3-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137473001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).