N-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H17F3N6O2S — CID 166761036

IUPACN-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOCc1cc(-c2nsc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1
InChIInChI=1S/C17H17F3N6O2S/c1-9(22-15(27)12-7-13(17(18,19)20)24-26(12)2)16-23-14(25-29-16)10-4-5-21-11(6-10)8-28-3/h4-7,9H,8H2,1-3H3,(H,22,27)/t9-/m0/s1
InChIKeyWZTRFCISNUKQHL-VIFPVBQESA-N
MW426.42 g/mol
LogP2.99
Rot. Bonds6

About N-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 166761036) has the molecular formula C17H17F3N6O2S and a molecular weight of 426.42 g/mol. Its IUPAC name is N-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID166761036
Molecular FormulaC17H17F3N6O2S
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC NameN-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOCc1cc(-c2nsc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1
InChIInChI=1S/C17H17F3N6O2S/c1-9(22-15(27)12-7-13(17(18,19)20)24-26(12)2)16-23-14(25-29-16)10-4-5-21-11(6-10)8-28-3/h4-7,9H,8H2,1-3H3,(H,22,27)/t9-/m0/s1
InChIKeyWZTRFCISNUKQHL-VIFPVBQESA-N
XLogP2.99
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 166761036) is N-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is COCc1cc(-c2nsc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.
What is the InChIKey of N-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WZTRFCISNUKQHL-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17F3N6O2S/c1-9(22-15(27)12-7-13(17(18,19)20)24-26(12)2)16-23-14(25-29-16)10-4-5-21-11(6-10)8-28-3/h4-7,9H,8H2,1-3H3,(H,22,27)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 426.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-thiadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 166761036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).