N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C50H45F3N10O6S — CID 130425564

IUPACN-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2[nH]c(C3CN(c4cc(-c5cc(NC(=O)c6cccc(S(C)(=O)=O)c6)cnc5C)cc5[nH]cnc45)CCO3)nc2c(N2CCOCC2)n1
InChIInChI=1S/C50H45F3N10O6S/c1-28-10-11-34(57-48(64)30-6-4-8-33(18-30)50(51,52)53)22-37(28)39-24-41-45(47(60-39)62-12-15-68-16-13-62)61-46(59-41)43-26-63(14-17-69-43)42-21-32(20-40-44(42)56-27-55-40)38-23-35(25-54-29(38)2)58-49(65)31-7-5-9-36(19-31)70(3,66)67/h4-11,18-25,27,43H,12-17,26H2,1-3H3,(H,55,56)(H,57,64)(H,58,65)(H,59,61)
InChIKeyOMSFQSFXUXSWFC-UHFFFAOYSA-N
MW971.03 g/mol
LogP8.52
Rot. Bonds10

About N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 130425564) has the molecular formula C50H45F3N10O6S and a molecular weight of 971.03 g/mol. Its IUPAC name is N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID130425564
Molecular FormulaC50H45F3N10O6S
Molecular Weight971.03 g/mol
Exact Mass970.32
IUPAC NameN-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2[nH]c(C3CN(c4cc(-c5cc(NC(=O)c6cccc(S(C)(=O)=O)c6)cnc5C)cc5[nH]cnc45)CCO3)nc2c(N2CCOCC2)n1
InChIInChI=1S/C50H45F3N10O6S/c1-28-10-11-34(57-48(64)30-6-4-8-33(18-30)50(51,52)53)22-37(28)39-24-41-45(47(60-39)62-12-15-68-16-13-62)61-46(59-41)43-26-63(14-17-69-43)42-21-32(20-40-44(42)56-27-55-40)38-23-35(25-54-29(38)2)58-49(65)31-7-5-9-36(19-31)70(3,66)67/h4-11,18-25,27,43H,12-17,26H2,1-3H3,(H,55,56)(H,57,64)(H,58,65)(H,59,61)
InChIKeyOMSFQSFXUXSWFC-UHFFFAOYSA-N
XLogP8.52
TPSA200.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.03
LogP ≤ 58.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 130425564) is N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2[nH]c(C3CN(c4cc(-c5cc(NC(=O)c6cccc(S(C)(=O)=O)c6)cnc5C)cc5[nH]cnc45)CCO3)nc2c(N2CCOCC2)n1.
What is the InChIKey of N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OMSFQSFXUXSWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45F3N10O6S/c1-28-10-11-34(57-48(64)30-6-4-8-33(18-30)50(51,52)53)22-37(28)39-24-41-45(47(60-39)62-12-15-68-16-13-62)61-46(59-41)43-26-63(14-17-69-43)42-21-32(20-40-44(42)56-27-55-40)38-23-35(25-54-29(38)2)58-49(65)31-7-5-9-36(19-31)70(3,66)67/h4-11,18-25,27,43H,12-17,26H2,1-3H3,(H,55,56)(H,57,64)(H,58,65)(H,59,61).
What are the key properties of N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 971.03 g/mol, XLogP of 8.52, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]-3-pyridinyl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 130425564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).