N-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H18F3N5O2S — CID 134537169

IUPACN-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H18F3N5O2S/c1-25(17-15-6-8-22-16(15)23-11-24-17)13-7-9-26(10-13)29(27,28)14-4-2-12(3-5-14)18(19,20)21/h2-6,8,11,13H,7,9-10H2,1H3,(H,22,23,24)/t13-/m1/s1
InChIKeyCRZWLTAFOHSGHA-CYBMUJFWSA-N
MW425.44 g/mol
LogP2.88
Rot. Bonds4

About N-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134537169) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is N-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134537169
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC NameN-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H18F3N5O2S/c1-25(17-15-6-8-22-16(15)23-11-24-17)13-7-9-26(10-13)29(27,28)14-4-2-12(3-5-14)18(19,20)21/h2-6,8,11,13H,7,9-10H2,1H3,(H,22,23,24)/t13-/m1/s1
InChIKeyCRZWLTAFOHSGHA-CYBMUJFWSA-N
XLogP2.88
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 134537169) is N-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CRZWLTAFOHSGHA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-25(17-15-6-8-22-16(15)23-11-24-17)13-7-9-26(10-13)29(27,28)14-4-2-12(3-5-14)18(19,20)21/h2-6,8,11,13H,7,9-10H2,1H3,(H,22,23,24)/t13-/m1/s1.
What are the key properties of N-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 425.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134537169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).