7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide

C47H45F5N10O3 — CID 167142231

IUPAC7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide
SMILESCC(F)(F)c1cn2c(NC3CCC(NC(=O)c4cn(Cc5cccc6c(C(=O)NC7CCC(Nc8cccc9nc(C(F)(F)F)cn89)CC7)noc56)c5ccccc45)CC3)cccc2n1
InChIInChI=1S/C47H45F5N10O3/c1-46(48,49)36-25-61-38(11-5-13-40(61)57-36)53-28-15-19-30(20-16-28)55-44(63)34-24-60(35-10-3-2-8-32(34)35)23-27-7-4-9-33-42(59-65-43(27)33)45(64)56-31-21-17-29(18-22-31)54-39-12-6-14-41-58-37(26-62(39)41)47(50,51)52/h2-14,24-26,28-31,53-54H,15-23H2,1H3,(H,55,63)(H,56,64)
InChIKeySPJULFBXZIQLOC-UHFFFAOYSA-N
MW892.93 g/mol
LogP9.56
Rot. Bonds11

About 7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide

7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide (PubChem CID 167142231) has the molecular formula C47H45F5N10O3 and a molecular weight of 892.93 g/mol. Its IUPAC name is 7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide
PubChem CID167142231
Molecular FormulaC47H45F5N10O3
Molecular Weight892.93 g/mol
Exact Mass892.36
IUPAC Name7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide
SMILESCC(F)(F)c1cn2c(NC3CCC(NC(=O)c4cn(Cc5cccc6c(C(=O)NC7CCC(Nc8cccc9nc(C(F)(F)F)cn89)CC7)noc56)c5ccccc45)CC3)cccc2n1
InChIInChI=1S/C47H45F5N10O3/c1-46(48,49)36-25-61-38(11-5-13-40(61)57-36)53-28-15-19-30(20-16-28)55-44(63)34-24-60(35-10-3-2-8-32(34)35)23-27-7-4-9-33-42(59-65-43(27)33)45(64)56-31-21-17-29(18-22-31)54-39-12-6-14-41-58-37(26-62(39)41)47(50,51)52/h2-14,24-26,28-31,53-54H,15-23H2,1H3,(H,55,63)(H,56,64)
InChIKeySPJULFBXZIQLOC-UHFFFAOYSA-N
XLogP9.56
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.93
LogP ≤ 59.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide (CID 167142231) is 7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide is CC(F)(F)c1cn2c(NC3CCC(NC(=O)c4cn(Cc5cccc6c(C(=O)NC7CCC(Nc8cccc9nc(C(F)(F)F)cn89)CC7)noc56)c5ccccc45)CC3)cccc2n1.
What is the InChIKey of 7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide?
The InChIKey is SPJULFBXZIQLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45F5N10O3/c1-46(48,49)36-25-61-38(11-5-13-40(61)57-36)53-28-15-19-30(20-16-28)55-44(63)34-24-60(35-10-3-2-8-32(34)35)23-27-7-4-9-33-42(59-65-43(27)33)45(64)56-31-21-17-29(18-22-31)54-39-12-6-14-41-58-37(26-62(39)41)47(50,51)52/h2-14,24-26,28-31,53-54H,15-23H2,1H3,(H,55,63)(H,56,64).
What are the key properties of 7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide?
7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide has a molecular weight of 892.93 g/mol, XLogP of 9.56, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[[4-[[2-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]indol-1-yl]methyl]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 167142231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).