5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide

C22H19Cl2F3N6O3S — CID 129211877

IUPAC5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ncnc(C#CCCCO)c1Cl)c1ncc(C(O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C22H19Cl2F3N6O3S/c1-11(32-20(36)18-17(24)14(30-10-31-18)5-3-2-4-6-34)21-29-9-15(37-21)19(35)33-16-7-12(22(25,26)27)13(23)8-28-16/h7-11,19,34-35H,2,4,6H2,1H3,(H,28,33)(H,32,36)
InChIKeySCUGSCCWVDREIO-UHFFFAOYSA-N
MW575.40 g/mol
LogP4.37
Rot. Bonds8

About 5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide

5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide (PubChem CID 129211877) has the molecular formula C22H19Cl2F3N6O3S and a molecular weight of 575.40 g/mol. Its IUPAC name is 5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide
PubChem CID129211877
Molecular FormulaC22H19Cl2F3N6O3S
Molecular Weight575.40 g/mol
Exact Mass574.06
IUPAC Name5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ncnc(C#CCCCO)c1Cl)c1ncc(C(O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C22H19Cl2F3N6O3S/c1-11(32-20(36)18-17(24)14(30-10-31-18)5-3-2-4-6-34)21-29-9-15(37-21)19(35)33-16-7-12(22(25,26)27)13(23)8-28-16/h7-11,19,34-35H,2,4,6H2,1H3,(H,28,33)(H,32,36)
InChIKeySCUGSCCWVDREIO-UHFFFAOYSA-N
XLogP4.37
TPSA133.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.40
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide (CID 129211877) is 5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide is CC(NC(=O)c1ncnc(C#CCCCO)c1Cl)c1ncc(C(O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of 5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide?
The InChIKey is SCUGSCCWVDREIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N6O3S/c1-11(32-20(36)18-17(24)14(30-10-31-18)5-3-2-4-6-34)21-29-9-15(37-21)19(35)33-16-7-12(22(25,26)27)13(23)8-28-16/h7-11,19,34-35H,2,4,6H2,1H3,(H,28,33)(H,32,36).
What are the key properties of 5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide?
5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide has a molecular weight of 575.40 g/mol, XLogP of 4.37, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-(5-hydroxypent-1-ynyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 129211877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).