4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide

C31H24Cl2F3N9O4S2 — CID 157110086

IUPAC4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(NC(=O)c2cnc(C(C)NC(=O)c3cc(C(=O)NC(C)c4ncc(C(=O)Cc5cc(C(F)(F)F)c(Cl)cn5)s4)ncn3)s2)ncc1Cl
InChIInChI=1S/C31H24Cl2F3N9O4S2/c1-13-4-25(38-8-18(13)32)45-28(49)24-11-40-30(51-24)15(3)44-27(48)21-7-20(41-12-42-21)26(47)43-14(2)29-39-10-23(50-29)22(46)6-16-5-17(31(34,35)36)19(33)9-37-16/h4-5,7-12,14-15H,6H2,1-3H3,(H,43,47)(H,44,48)(H,38,45,49)
InChIKeyAGTBJHLZPNJFDX-UHFFFAOYSA-N
MW778.63 g/mol
LogP6.47
Rot. Bonds11

About 4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide

4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide (PubChem CID 157110086) has the molecular formula C31H24Cl2F3N9O4S2 and a molecular weight of 778.63 g/mol. Its IUPAC name is 4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide
PubChem CID157110086
Molecular FormulaC31H24Cl2F3N9O4S2
Molecular Weight778.63 g/mol
Exact Mass777.07
IUPAC Name4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(NC(=O)c2cnc(C(C)NC(=O)c3cc(C(=O)NC(C)c4ncc(C(=O)Cc5cc(C(F)(F)F)c(Cl)cn5)s4)ncn3)s2)ncc1Cl
InChIInChI=1S/C31H24Cl2F3N9O4S2/c1-13-4-25(38-8-18(13)32)45-28(49)24-11-40-30(51-24)15(3)44-27(48)21-7-20(41-12-42-21)26(47)43-14(2)29-39-10-23(50-29)22(46)6-16-5-17(31(34,35)36)19(33)9-37-16/h4-5,7-12,14-15H,6H2,1-3H3,(H,43,47)(H,44,48)(H,38,45,49)
InChIKeyAGTBJHLZPNJFDX-UHFFFAOYSA-N
XLogP6.47
TPSA181.71 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.63
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide with MolForge

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Related Compounds

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6-Amino-5-chloro-N-[(1S)-1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]carbonyl]-2-thiazolyl]ethyl]-4-pyrimidinecarboxamide
CID 25161176
2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 172419716
2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 172419732
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CID 25110834
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25113670
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 25151059
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
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N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[(1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
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CID 25152225
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25152418
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide (CID 157110086) is 4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide is Cc1cc(NC(=O)c2cnc(C(C)NC(=O)c3cc(C(=O)NC(C)c4ncc(C(=O)Cc5cc(C(F)(F)F)c(Cl)cn5)s4)ncn3)s2)ncc1Cl.
What is the InChIKey of 4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is AGTBJHLZPNJFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2F3N9O4S2/c1-13-4-25(38-8-18(13)32)45-28(49)24-11-40-30(51-24)15(3)44-27(48)21-7-20(41-12-42-21)26(47)43-14(2)29-39-10-23(50-29)22(46)6-16-5-17(31(34,35)36)19(33)9-37-16/h4-5,7-12,14-15H,6H2,1-3H3,(H,43,47)(H,44,48)(H,38,45,49).
What are the key properties of 4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide?
4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 778.63 g/mol, XLogP of 6.47, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 157110086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).