N-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H20F3N5O3S — CID 118868820

IUPACN-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c(C(F)(F)F)n1
InChIInChI=1S/C19H20F3N5O3S/c1-27(18-13-5-6-23-17(13)24-10-25-18)12-7-11(8-12)9-31(28,29)14-3-4-15(30-2)26-16(14)19(20,21)22/h3-6,10-12H,7-9H2,1-2H3,(H,23,24,25)
InChIKeyVBIIHZOALUSRNV-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.07
Rot. Bonds6

About N-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868820) has the molecular formula C19H20F3N5O3S and a molecular weight of 455.46 g/mol. Its IUPAC name is N-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868820
Molecular FormulaC19H20F3N5O3S
Molecular Weight455.46 g/mol
Exact Mass455.12
IUPAC NameN-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c(C(F)(F)F)n1
InChIInChI=1S/C19H20F3N5O3S/c1-27(18-13-5-6-23-17(13)24-10-25-18)12-7-11(8-12)9-31(28,29)14-3-4-15(30-2)26-16(14)19(20,21)22/h3-6,10-12H,7-9H2,1-2H3,(H,23,24,25)
InChIKeyVBIIHZOALUSRNV-UHFFFAOYSA-N
XLogP3.07
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868820) is N-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c(C(F)(F)F)n1.
What is the InChIKey of N-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VBIIHZOALUSRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3S/c1-27(18-13-5-6-23-17(13)24-10-25-18)12-7-11(8-12)9-31(28,29)14-3-4-15(30-2)26-16(14)19(20,21)22/h3-6,10-12H,7-9H2,1-2H3,(H,23,24,25).
What are the key properties of N-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 455.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).