2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C23H23Cl2F3N8O3S — CID 25161173

IUPAC2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc(N2CCN(CCO)CC2)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C23H23Cl2F3N8O3S/c1-12(22-30-10-15(40-22)20(38)34-16-8-13(23(26,27)28)14(24)9-29-16)33-21(39)18-17(25)19(32-11-31-18)36-4-2-35(3-5-36)6-7-37/h8-12,37H,2-7H2,1H3,(H,33,39)(H,29,34,38)
InChIKeyIOSJSFOHEGAHCT-UHFFFAOYSA-N
MW619.46 g/mol
LogP3.51
Rot. Bonds8

About 2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 25161173) has the molecular formula C23H23Cl2F3N8O3S and a molecular weight of 619.46 g/mol. Its IUPAC name is 2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID25161173
Molecular FormulaC23H23Cl2F3N8O3S
Molecular Weight619.46 g/mol
Exact Mass618.09
IUPAC Name2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc(N2CCN(CCO)CC2)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C23H23Cl2F3N8O3S/c1-12(22-30-10-15(40-22)20(38)34-16-8-13(23(26,27)28)14(24)9-29-16)33-21(39)18-17(25)19(32-11-31-18)36-4-2-35(3-5-36)6-7-37/h8-12,37H,2-7H2,1H3,(H,33,39)(H,29,34,38)
InChIKeyIOSJSFOHEGAHCT-UHFFFAOYSA-N
XLogP3.51
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.46
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 25161173) is 2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc(N2CCN(CCO)CC2)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of 2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is IOSJSFOHEGAHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F3N8O3S/c1-12(22-30-10-15(40-22)20(38)34-16-8-13(23(26,27)28)14(24)9-29-16)33-21(39)18-17(25)19(32-11-31-18)36-4-2-35(3-5-36)6-7-37/h8-12,37H,2-7H2,1H3,(H,33,39)(H,29,34,38).
What are the key properties of 2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 619.46 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25161173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).