N-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine

C18H20F4N6OS — CID 129233105

IUPACN-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine
SMILESCC1C=C(N/C=C2\CC(C)C2Nc2nc3c(OCC(F)(F)F)cc(F)cn3n2)SN1
InChIInChI=1S/C18H20F4N6OS/c1-9-3-11(6-23-14-4-10(2)27-30-14)15(9)24-17-25-16-13(29-8-18(20,21)22)5-12(19)7-28(16)26-17/h4-7,9-10,15,23,27H,3,8H2,1-2H3,(H,24,26)/b11-6+
InChIKeyIOLXKJKXPKMIDL-IZZDOVSWSA-N
MW444.46 g/mol
LogP3.58
Rot. Bonds6

About N-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine

N-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine (PubChem CID 129233105) has the molecular formula C18H20F4N6OS and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine
PubChem CID129233105
Molecular FormulaC18H20F4N6OS
Molecular Weight444.46 g/mol
Exact Mass444.14
IUPAC NameN-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine
SMILESCC1C=C(N/C=C2\CC(C)C2Nc2nc3c(OCC(F)(F)F)cc(F)cn3n2)SN1
InChIInChI=1S/C18H20F4N6OS/c1-9-3-11(6-23-14-4-10(2)27-30-14)15(9)24-17-25-16-13(29-8-18(20,21)22)5-12(19)7-28(16)26-17/h4-7,9-10,15,23,27H,3,8H2,1-2H3,(H,24,26)/b11-6+
InChIKeyIOLXKJKXPKMIDL-IZZDOVSWSA-N
XLogP3.58
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine?
The IUPAC name of N-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine (CID 129233105) is N-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine.
What is the SMILES notation for N-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine?
The canonical SMILES for N-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine is CC1C=C(N/C=C2\CC(C)C2Nc2nc3c(OCC(F)(F)F)cc(F)cn3n2)SN1.
What is the InChIKey of N-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine?
The InChIKey is IOLXKJKXPKMIDL-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H20F4N6OS/c1-9-3-11(6-23-14-4-10(2)27-30-14)15(9)24-17-25-16-13(29-8-18(20,21)22)5-12(19)7-28(16)26-17/h4-7,9-10,15,23,27H,3,8H2,1-2H3,(H,24,26)/b11-6+.
What are the key properties of N-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine?
N-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine has a molecular weight of 444.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[[6-fluoro-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methylcyclobutylidene]methyl]-3-methyl-2,3-dihydro-1,2-thiazol-5-amine is sourced from PubChem (CID 129233105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).