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

C31H22Cl2F6N10O3S2 — CID 129091264

IUPAC6-N-[1-[5-[1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethenyl]-1,3-thiazol-2-yl]ethyl]-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide
SMILESC=C(Nc1cc(C(F)(F)F)c(Cl)cn1)c1cnc(C(C)NC(=O)c2cc(C(=O)NC(C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncn2)s1
InChIInChI=1S/C31H22Cl2F6N10O3S2/c1-12(46-23-4-15(30(34,35)36)17(32)7-40-23)21-9-42-28(53-21)13(2)47-25(50)19-6-20(45-11-44-19)26(51)48-14(3)29-43-10-22(54-29)27(52)49-24-5-16(31(37,38)39)18(33)8-41-24/h4-11,13-14H,1H2,2-3H3,(H,40,46)(H,47,50)(H,48,51)(H,41,49,52)
InChIKeyRNWVSAADOVSYEJ-UHFFFAOYSA-N
MW831.61 g/mol
LogP7.84
Rot. Bonds11

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

6-N-[1-[5-[1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethenyl]-1,3-thiazol-2-yl]ethyl]-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide (PubChem CID 129091264) has the molecular formula C31H22Cl2F6N10O3S2 and a molecular weight of 831.61 g/mol. Its IUPAC name is 6-N-[1-[5-[1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethenyl]-1,3-thiazol-2-yl]ethyl]-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[1-[5-[1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethenyl]-1,3-thiazol-2-yl]ethyl]-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide
PubChem CID129091264
Molecular FormulaC31H22Cl2F6N10O3S2
Molecular Weight831.61 g/mol
Exact Mass830.06
IUPAC Name6-N-[1-[5-[1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethenyl]-1,3-thiazol-2-yl]ethyl]-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide
SMILESC=C(Nc1cc(C(F)(F)F)c(Cl)cn1)c1cnc(C(C)NC(=O)c2cc(C(=O)NC(C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncn2)s1
InChIInChI=1S/C31H22Cl2F6N10O3S2/c1-12(46-23-4-15(30(34,35)36)17(32)7-40-23)21-9-42-28(53-21)13(2)47-25(50)19-6-20(45-11-44-19)26(51)48-14(3)29-43-10-22(54-29)27(52)49-24-5-16(31(37,38)39)18(33)8-41-24/h4-11,13-14H,1H2,2-3H3,(H,40,46)(H,47,50)(H,48,51)(H,41,49,52)
InChIKeyRNWVSAADOVSYEJ-UHFFFAOYSA-N
XLogP7.84
TPSA176.67 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.61
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-[1-[5-[1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethenyl]-1,3-thiazol-2-yl]ethyl]-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[1-[5-[1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethenyl]-1,3-thiazol-2-yl]ethyl]-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide (CID 129091264) is 6-N-[1-[5-[1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethenyl]-1,3-thiazol-2-yl]ethyl]-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[1-[5-[1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethenyl]-1,3-thiazol-2-yl]ethyl]-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[1-[5-[1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethenyl]-1,3-thiazol-2-yl]ethyl]-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide is C=C(Nc1cc(C(F)(F)F)c(Cl)cn1)c1cnc(C(C)NC(=O)c2cc(C(=O)NC(C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncn2)s1.
What is the InChIKey of 6-N-[1-[5-[1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethenyl]-1,3-thiazol-2-yl]ethyl]-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is RNWVSAADOVSYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2F6N10O3S2/c1-12(46-23-4-15(30(34,35)36)17(32)7-40-23)21-9-42-28(53-21)13(2)47-25(50)19-6-20(45-11-44-19)26(51)48-14(3)29-43-10-22(54-29)27(52)49-24-5-16(31(37,38)39)18(33)8-41-24/h4-11,13-14H,1H2,2-3H3,(H,40,46)(H,47,50)(H,48,51)(H,41,49,52).
What are the key properties of 6-N-[1-[5-[1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethenyl]-1,3-thiazol-2-yl]ethyl]-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide?
6-N-[1-[5-[1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethenyl]-1,3-thiazol-2-yl]ethyl]-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 831.61 g/mol, XLogP of 7.84, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[1-[5-[1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethenyl]-1,3-thiazol-2-yl]ethyl]-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 129091264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).