[4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate

C18H13F3N6O2S — CID 71134262

IUPAC[4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate
SMILESCc1nc(-c2nccs2)ncc1OC(=O)Nn1cc(CC(F)(F)F)c2ccncc21
InChIInChI=1S/C18H13F3N6O2S/c1-10-14(8-24-15(25-10)16-23-4-5-30-16)29-17(28)26-27-9-11(6-18(19,20)21)12-2-3-22-7-13(12)27/h2-5,7-9H,6H2,1H3,(H,26,28)
InChIKeyZJTSYCWCNSBWRN-UHFFFAOYSA-N
MW434.40 g/mol
LogP4.11
Rot. Bonds4

About [4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate

[4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate (PubChem CID 71134262) has the molecular formula C18H13F3N6O2S and a molecular weight of 434.40 g/mol. Its IUPAC name is [4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate.

Molecular Properties

Compound Name[4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate
PubChem CID71134262
Molecular FormulaC18H13F3N6O2S
Molecular Weight434.40 g/mol
Exact Mass434.08
IUPAC Name[4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate
SMILESCc1nc(-c2nccs2)ncc1OC(=O)Nn1cc(CC(F)(F)F)c2ccncc21
InChIInChI=1S/C18H13F3N6O2S/c1-10-14(8-24-15(25-10)16-23-4-5-30-16)29-17(28)26-27-9-11(6-18(19,20)21)12-2-3-22-7-13(12)27/h2-5,7-9H,6H2,1H3,(H,26,28)
InChIKeyZJTSYCWCNSBWRN-UHFFFAOYSA-N
XLogP4.11
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate?
The IUPAC name of [4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate (CID 71134262) is [4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate.
What is the SMILES notation for [4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate?
The canonical SMILES for [4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate is Cc1nc(-c2nccs2)ncc1OC(=O)Nn1cc(CC(F)(F)F)c2ccncc21.
What is the InChIKey of [4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate?
The InChIKey is ZJTSYCWCNSBWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2S/c1-10-14(8-24-15(25-10)16-23-4-5-30-16)29-17(28)26-27-9-11(6-18(19,20)21)12-2-3-22-7-13(12)27/h2-5,7-9H,6H2,1H3,(H,26,28).
What are the key properties of [4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate?
[4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate has a molecular weight of 434.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate is sourced from PubChem (CID 71134262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).