2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C48H41F3N14O4S2 — CID 129091540

IUPAC2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(C(C)NC(=O)c3cc(-c4ccc(CC(C)(C)c5cc(NC(=O)c6cnc(C(C)NC(=O)c7cc(-c8cccnc8)ncn7)s6)ncn5)nc4)ncn3)s2)cc1C(F)(F)F
InChIInChI=1S/C48H41F3N14O4S2/c1-25-8-10-30(13-32(25)48(49,50)51)64-43(68)37-20-54-45(70-37)26(2)62-42(67)36-15-34(57-23-59-36)29-9-11-31(53-19-29)17-47(4,5)39-16-40(61-24-60-39)65-44(69)38-21-55-46(71-38)27(3)63-41(66)35-14-33(56-22-58-35)28-7-6-12-52-18-28/h6-16,18-24,26-27H,17H2,1-5H3,(H,62,67)(H,63,66)(H,64,68)(H,60,61,65,69)
InChIKeyVQGVEHTWZCCAIR-UHFFFAOYSA-N
MW999.08 g/mol
LogP8.43
Rot. Bonds15

About 2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091540) has the molecular formula C48H41F3N14O4S2 and a molecular weight of 999.08 g/mol. Its IUPAC name is 2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID129091540
Molecular FormulaC48H41F3N14O4S2
Molecular Weight999.08 g/mol
Exact Mass998.28
IUPAC Name2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(C(C)NC(=O)c3cc(-c4ccc(CC(C)(C)c5cc(NC(=O)c6cnc(C(C)NC(=O)c7cc(-c8cccnc8)ncn7)s6)ncn5)nc4)ncn3)s2)cc1C(F)(F)F
InChIInChI=1S/C48H41F3N14O4S2/c1-25-8-10-30(13-32(25)48(49,50)51)64-43(68)37-20-54-45(70-37)26(2)62-42(67)36-15-34(57-23-59-36)29-9-11-31(53-19-29)17-47(4,5)39-16-40(61-24-60-39)65-44(69)38-21-55-46(71-38)27(3)63-41(66)35-14-33(56-22-58-35)28-7-6-12-52-18-28/h6-16,18-24,26-27H,17H2,1-5H3,(H,62,67)(H,63,66)(H,64,68)(H,60,61,65,69)
InChIKeyVQGVEHTWZCCAIR-UHFFFAOYSA-N
XLogP8.43
TPSA245.30 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.08
LogP ≤ 58.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 129091540) is 2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is Cc1ccc(NC(=O)c2cnc(C(C)NC(=O)c3cc(-c4ccc(CC(C)(C)c5cc(NC(=O)c6cnc(C(C)NC(=O)c7cc(-c8cccnc8)ncn7)s6)ncn5)nc4)ncn3)s2)cc1C(F)(F)F.
What is the InChIKey of 2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is VQGVEHTWZCCAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41F3N14O4S2/c1-25-8-10-30(13-32(25)48(49,50)51)64-43(68)37-20-54-45(70-37)26(2)62-42(67)36-15-34(57-23-59-36)29-9-11-31(53-19-29)17-47(4,5)39-16-40(61-24-60-39)65-44(69)38-21-55-46(71-38)27(3)63-41(66)35-14-33(56-22-58-35)28-7-6-12-52-18-28/h6-16,18-24,26-27H,17H2,1-5H3,(H,62,67)(H,63,66)(H,64,68)(H,60,61,65,69).
What are the key properties of 2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 999.08 g/mol, XLogP of 8.43, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]-3-pyridinyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).