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

C20H17ClF3N7O3S — CID 76568912

IUPAC4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide
SMILESCCNC(=O)c1cc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1
InChIInChI=1S/C20H17ClF3N7O3S/c1-3-25-16(32)12-5-13(29-8-28-12)17(33)30-9(2)19-27-7-14(35-19)18(34)31-15-4-10(20(22,23)24)11(21)6-26-15/h4-9H,3H2,1-2H3,(H,25,32)(H,30,33)(H,26,31,34)
InChIKeyBTYDGKAEAGOJFS-UHFFFAOYSA-N
MW527.92 g/mol
LogP3.49
Rot. Bonds7

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

4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide (PubChem CID 76568912) has the molecular formula C20H17ClF3N7O3S and a molecular weight of 527.92 g/mol. Its IUPAC name is 4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide
PubChem CID76568912
Molecular FormulaC20H17ClF3N7O3S
Molecular Weight527.92 g/mol
Exact Mass527.08
IUPAC Name4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide
SMILESCCNC(=O)c1cc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1
InChIInChI=1S/C20H17ClF3N7O3S/c1-3-25-16(32)12-5-13(29-8-28-12)17(33)30-9(2)19-27-7-14(35-19)18(34)31-15-4-10(20(22,23)24)11(21)6-26-15/h4-9H,3H2,1-2H3,(H,25,32)(H,30,33)(H,26,31,34)
InChIKeyBTYDGKAEAGOJFS-UHFFFAOYSA-N
XLogP3.49
TPSA138.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.92
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide (CID 76568912) is 4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide is CCNC(=O)c1cc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1.
What is the InChIKey of 4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide?
The InChIKey is BTYDGKAEAGOJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N7O3S/c1-3-25-16(32)12-5-13(29-8-28-12)17(33)30-9(2)19-27-7-14(35-19)18(34)31-15-4-10(20(22,23)24)11(21)6-26-15/h4-9H,3H2,1-2H3,(H,25,32)(H,30,33)(H,26,31,34).
What are the key properties of 4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide?
4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide has a molecular weight of 527.92 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 76568912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).