[5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid

C15H13F3N6O2S — CID 67637170

IUPAC[5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid
SMILESCC(Sc1nc(N)cc(C(F)(F)F)n1)c1cc2c(NC(=O)O)c[nH]c2cn1
InChIInChI=1S/C15H13F3N6O2S/c1-6(27-13-23-11(15(16,17)18)3-12(19)24-13)8-2-7-9(4-20-8)21-5-10(7)22-14(25)26/h2-6,21-22H,1H3,(H,25,26)(H2,19,23,24)
InChIKeyPZWIKYCIQBCDHH-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.90
Rot. Bonds4

About [5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid

[5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid (PubChem CID 67637170) has the molecular formula C15H13F3N6O2S and a molecular weight of 398.37 g/mol. Its IUPAC name is [5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid
PubChem CID67637170
Molecular FormulaC15H13F3N6O2S
Molecular Weight398.37 g/mol
Exact Mass398.08
IUPAC Name[5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid
SMILESCC(Sc1nc(N)cc(C(F)(F)F)n1)c1cc2c(NC(=O)O)c[nH]c2cn1
InChIInChI=1S/C15H13F3N6O2S/c1-6(27-13-23-11(15(16,17)18)3-12(19)24-13)8-2-7-9(4-20-8)21-5-10(7)22-14(25)26/h2-6,21-22H,1H3,(H,25,26)(H2,19,23,24)
InChIKeyPZWIKYCIQBCDHH-UHFFFAOYSA-N
XLogP3.90
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid?
The IUPAC name of [5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid (CID 67637170) is [5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid.
What is the SMILES notation for [5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid?
The canonical SMILES for [5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid is CC(Sc1nc(N)cc(C(F)(F)F)n1)c1cc2c(NC(=O)O)c[nH]c2cn1.
What is the InChIKey of [5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid?
The InChIKey is PZWIKYCIQBCDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6O2S/c1-6(27-13-23-11(15(16,17)18)3-12(19)24-13)8-2-7-9(4-20-8)21-5-10(7)22-14(25)26/h2-6,21-22H,1H3,(H,25,26)(H2,19,23,24).
What are the key properties of [5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid?
[5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid has a molecular weight of 398.37 g/mol, XLogP of 3.90, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]carbamic acid is sourced from PubChem (CID 67637170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).