tert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H25ClF3N5O3S — CID 68786984

IUPACtert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)c3nc(C(=O)N4CC=C(c5nccs5)C4)c(Cl)n3c2)CC1
InChIInChI=1S/C26H25ClF3N5O3S/c1-25(2,3)38-24(37)33-8-4-15(5-9-33)17-12-18(26(28,29)30)21-32-19(20(27)35(21)14-17)23(36)34-10-6-16(13-34)22-31-7-11-39-22/h4,6-7,11-12,14H,5,8-10,13H2,1-3H3
InChIKeyKJYXLMIEBWXPDA-UHFFFAOYSA-N
MW580.03 g/mol
LogP6.03
Rot. Bonds3

About tert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 68786984) has the molecular formula C26H25ClF3N5O3S and a molecular weight of 580.03 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID68786984
Molecular FormulaC26H25ClF3N5O3S
Molecular Weight580.03 g/mol
Exact Mass579.13
IUPAC Nametert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)c3nc(C(=O)N4CC=C(c5nccs5)C4)c(Cl)n3c2)CC1
InChIInChI=1S/C26H25ClF3N5O3S/c1-25(2,3)38-24(37)33-8-4-15(5-9-33)17-12-18(26(28,29)30)21-32-19(20(27)35(21)14-17)23(36)34-10-6-16(13-34)22-31-7-11-39-22/h4,6-7,11-12,14H,5,8-10,13H2,1-3H3
InChIKeyKJYXLMIEBWXPDA-UHFFFAOYSA-N
XLogP6.03
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.03
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 68786984) is tert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)c3nc(C(=O)N4CC=C(c5nccs5)C4)c(Cl)n3c2)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KJYXLMIEBWXPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O3S/c1-25(2,3)38-24(37)33-8-4-15(5-9-33)17-12-18(26(28,29)30)21-32-19(20(27)35(21)14-17)23(36)34-10-6-16(13-34)22-31-7-11-39-22/h4,6-7,11-12,14H,5,8-10,13H2,1-3H3.
What are the key properties of tert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 580.03 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68786984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).