3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide

C21H18F3N9OS — CID 118167916

IUPAC3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESCc1ccc(-c2cnc3c(-n4nncc4CC(F)(F)F)cc(C(=O)N[C@@H](C)c4ncn[nH]4)cn23)s1
InChIInChI=1S/C21H18F3N9OS/c1-11-3-4-17(35-11)16-8-25-19-15(33-14(7-27-31-33)6-21(22,23)24)5-13(9-32(16)19)20(34)29-12(2)18-26-10-28-30-18/h3-5,7-10,12H,6H2,1-2H3,(H,29,34)(H,26,28,30)/t12-/m0/s1
InChIKeyGEHMZWBVZRTISZ-LBPRGKRZSA-N
MW501.50 g/mol
LogP3.67
Rot. Bonds6

About 3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide

3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 118167916) has the molecular formula C21H18F3N9OS and a molecular weight of 501.50 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide
PubChem CID118167916
Molecular FormulaC21H18F3N9OS
Molecular Weight501.50 g/mol
Exact Mass501.13
IUPAC Name3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESCc1ccc(-c2cnc3c(-n4nncc4CC(F)(F)F)cc(C(=O)N[C@@H](C)c4ncn[nH]4)cn23)s1
InChIInChI=1S/C21H18F3N9OS/c1-11-3-4-17(35-11)16-8-25-19-15(33-14(7-27-31-33)6-21(22,23)24)5-13(9-32(16)19)20(34)29-12(2)18-26-10-28-30-18/h3-5,7-10,12H,6H2,1-2H3,(H,29,34)(H,26,28,30)/t12-/m0/s1
InChIKeyGEHMZWBVZRTISZ-LBPRGKRZSA-N
XLogP3.67
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide?
The IUPAC name of 3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide (CID 118167916) is 3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide.
What is the SMILES notation for 3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide?
The canonical SMILES for 3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide is Cc1ccc(-c2cnc3c(-n4nncc4CC(F)(F)F)cc(C(=O)N[C@@H](C)c4ncn[nH]4)cn23)s1.
What is the InChIKey of 3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide?
The InChIKey is GEHMZWBVZRTISZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F3N9OS/c1-11-3-4-17(35-11)16-8-25-19-15(33-14(7-27-31-33)6-21(22,23)24)5-13(9-32(16)19)20(34)29-12(2)18-26-10-28-30-18/h3-5,7-10,12H,6H2,1-2H3,(H,29,34)(H,26,28,30)/t12-/m0/s1.
What are the key properties of 3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide?
3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 501.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-8-[5-(2,2,2-trifluoroethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 118167916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).