3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide

C28H25F3N6O3S — CID 59588618

IUPAC3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(-n4ccc(C(F)(F)F)n4)cc3)cccn12
InChIInChI=1S/C28H25F3N6O3S/c1-2-19(15-38)33-27(40)24-23(18-10-13-41-16-18)34-25-21(4-3-11-36(24)25)26(39)32-14-17-5-7-20(8-6-17)37-12-9-22(35-37)28(29,30)31/h3-13,16,19,38H,2,14-15H2,1H3,(H,32,39)(H,33,40)/t19-/m0/s1
InChIKeyRKRJZAHCJKJZRL-IBGZPJMESA-N
MW582.61 g/mol
LogP4.70
Rot. Bonds9

About 3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide

3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588618) has the molecular formula C28H25F3N6O3S and a molecular weight of 582.61 g/mol. Its IUPAC name is 3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID59588618
Molecular FormulaC28H25F3N6O3S
Molecular Weight582.61 g/mol
Exact Mass582.17
IUPAC Name3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(-n4ccc(C(F)(F)F)n4)cc3)cccn12
InChIInChI=1S/C28H25F3N6O3S/c1-2-19(15-38)33-27(40)24-23(18-10-13-41-16-18)34-25-21(4-3-11-36(24)25)26(39)32-14-17-5-7-20(8-6-17)37-12-9-22(35-37)28(29,30)31/h3-13,16,19,38H,2,14-15H2,1H3,(H,32,39)(H,33,40)/t19-/m0/s1
InChIKeyRKRJZAHCJKJZRL-IBGZPJMESA-N
XLogP4.70
TPSA113.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588618) is 3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide.
What is the SMILES notation for 3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide is CC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(-n4ccc(C(F)(F)F)n4)cc3)cccn12.
What is the InChIKey of 3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is RKRJZAHCJKJZRL-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25F3N6O3S/c1-2-19(15-38)33-27(40)24-23(18-10-13-41-16-18)34-25-21(4-3-11-36(24)25)26(39)32-14-17-5-7-20(8-6-17)37-12-9-22(35-37)28(29,30)31/h3-13,16,19,38H,2,14-15H2,1H3,(H,32,39)(H,33,40)/t19-/m0/s1.
What are the key properties of 3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide?
3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 582.61 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).