2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide

C28H40Cl2N8O — CID 166793353

IUPAC2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide
SMILESCC(C)N1CC[C@@H](n2c(CNc3n[nH]c4cc(Cl)c(C(C)(C)C)cc34)nc(Cl)c2C(=O)N(C)[C@@H]2CCNC2)C1
InChIInChI=1S/C28H40Cl2N8O/c1-16(2)37-10-8-18(15-37)38-23(33-25(30)24(38)27(39)36(6)17-7-9-31-13-17)14-32-26-19-11-20(28(3,4)5)21(29)12-22(19)34-35-26/h11-12,16-18,31H,7-10,13-15H2,1-6H3,(H2,32,34,35)/t17-,18-/m1/s1
InChIKeyWGSWSYJSHKSSAS-QZTJIDSGSA-N
MW575.59 g/mol
LogP5.06
Rot. Bonds7

About 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide

2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide (PubChem CID 166793353) has the molecular formula C28H40Cl2N8O and a molecular weight of 575.59 g/mol. Its IUPAC name is 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide
PubChem CID166793353
Molecular FormulaC28H40Cl2N8O
Molecular Weight575.59 g/mol
Exact Mass574.27
IUPAC Name2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide
SMILESCC(C)N1CC[C@@H](n2c(CNc3n[nH]c4cc(Cl)c(C(C)(C)C)cc34)nc(Cl)c2C(=O)N(C)[C@@H]2CCNC2)C1
InChIInChI=1S/C28H40Cl2N8O/c1-16(2)37-10-8-18(15-37)38-23(33-25(30)24(38)27(39)36(6)17-7-9-31-13-17)14-32-26-19-11-20(28(3,4)5)21(29)12-22(19)34-35-26/h11-12,16-18,31H,7-10,13-15H2,1-6H3,(H2,32,34,35)/t17-,18-/m1/s1
InChIKeyWGSWSYJSHKSSAS-QZTJIDSGSA-N
XLogP5.06
TPSA94.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide?
The IUPAC name of 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide (CID 166793353) is 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide is CC(C)N1CC[C@@H](n2c(CNc3n[nH]c4cc(Cl)c(C(C)(C)C)cc34)nc(Cl)c2C(=O)N(C)[C@@H]2CCNC2)C1.
What is the InChIKey of 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide?
The InChIKey is WGSWSYJSHKSSAS-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H40Cl2N8O/c1-16(2)37-10-8-18(15-37)38-23(33-25(30)24(38)27(39)36(6)17-7-9-31-13-17)14-32-26-19-11-20(28(3,4)5)21(29)12-22(19)34-35-26/h11-12,16-18,31H,7-10,13-15H2,1-6H3,(H2,32,34,35)/t17-,18-/m1/s1.
What are the key properties of 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide?
2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide has a molecular weight of 575.59 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 166793353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).