N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

C40H50ClN7O3S — CID 135165573

IUPACN-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
SMILESCc1c(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CC2CCC(CO)CC2)C3)c1Cl
InChIInChI=1S/C40H50ClN7O3S/c1-24(2)45(4)22-36(50)48-20-33-35(21-48)52-40(44-33)29-9-6-8-28(25(29)3)30-10-7-11-31(37(30)41)43-39(51)38-42-32-19-47(17-16-34(32)46(38)5)18-26-12-14-27(23-49)15-13-26/h6-11,24,26-27,49H,12-23H2,1-5H3,(H,43,51)
InChIKeyHURLLUVIYPFCNA-UHFFFAOYSA-N
MW744.41 g/mol
LogP6.76
Rot. Bonds10

About N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 135165573) has the molecular formula C40H50ClN7O3S and a molecular weight of 744.41 g/mol. Its IUPAC name is N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
PubChem CID135165573
Molecular FormulaC40H50ClN7O3S
Molecular Weight744.41 g/mol
Exact Mass743.34
IUPAC NameN-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
SMILESCc1c(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CC2CCC(CO)CC2)C3)c1Cl
InChIInChI=1S/C40H50ClN7O3S/c1-24(2)45(4)22-36(50)48-20-33-35(21-48)52-40(44-33)29-9-6-8-28(25(29)3)30-10-7-11-31(37(30)41)43-39(51)38-42-32-19-47(17-16-34(32)46(38)5)18-26-12-14-27(23-49)15-13-26/h6-11,24,26-27,49H,12-23H2,1-5H3,(H,43,51)
InChIKeyHURLLUVIYPFCNA-UHFFFAOYSA-N
XLogP6.76
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.41
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The IUPAC name of N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (CID 135165573) is N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The canonical SMILES for N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is Cc1c(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CC2CCC(CO)CC2)C3)c1Cl.
What is the InChIKey of N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The InChIKey is HURLLUVIYPFCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50ClN7O3S/c1-24(2)45(4)22-36(50)48-20-33-35(21-48)52-40(44-33)29-9-6-8-28(25(29)3)30-10-7-11-31(37(30)41)43-39(51)38-42-32-19-47(17-16-34(32)46(38)5)18-26-12-14-27(23-49)15-13-26/h6-11,24,26-27,49H,12-23H2,1-5H3,(H,43,51).
What are the key properties of N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 744.41 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-[[4-(hydroxymethyl)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 135165573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).