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

C23H18ClF3N8O3S — CID 25161041

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(2-methoxy-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCOc1ncccc1Nc1cc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1
InChIInChI=1S/C23H18ClF3N8O3S/c1-11(33-19(36)15-7-18(32-10-31-15)34-14-4-3-5-28-21(14)38-2)22-30-9-16(39-22)20(37)35-17-6-12(23(25,26)27)13(24)8-29-17/h3-11H,1-2H3,(H,33,36)(H,29,35,37)(H,31,32,34)
InChIKeyWKUQEPPGMYAEKD-UHFFFAOYSA-N
MW578.96 g/mol
LogP4.89
Rot. Bonds8

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(2-methoxy-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25161041) has the molecular formula C23H18ClF3N8O3S and a molecular weight of 578.96 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(2-methoxy-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(2-methoxy-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID25161041
Molecular FormulaC23H18ClF3N8O3S
Molecular Weight578.96 g/mol
Exact Mass578.09
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(2-methoxy-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCOc1ncccc1Nc1cc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1
InChIInChI=1S/C23H18ClF3N8O3S/c1-11(33-19(36)15-7-18(32-10-31-15)34-14-4-3-5-28-21(14)38-2)22-30-9-16(39-22)20(37)35-17-6-12(23(25,26)27)13(24)8-29-17/h3-11H,1-2H3,(H,33,36)(H,29,35,37)(H,31,32,34)
InChIKeyWKUQEPPGMYAEKD-UHFFFAOYSA-N
XLogP4.89
TPSA143.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.96
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(2-methoxy-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(2-methoxy-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25161041) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(2-methoxy-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(2-methoxy-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(2-methoxy-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is COc1ncccc1Nc1cc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1.
What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(2-methoxy-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is WKUQEPPGMYAEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N8O3S/c1-11(33-19(36)15-7-18(32-10-31-15)34-14-4-3-5-28-21(14)38-2)22-30-9-16(39-22)20(37)35-17-6-12(23(25,26)27)13(24)8-29-17/h3-11H,1-2H3,(H,33,36)(H,29,35,37)(H,31,32,34).
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(2-methoxy-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(2-methoxy-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 578.96 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(2-methoxy-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25161041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).