(3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide

C13H11F3N6S — CID 172738019

IUPAC(3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide
SMILESNC(=S)C[C@@H](n1cc(-c2ncc3cc[nH]c3n2)cn1)C(F)(F)F
InChIInChI=1S/C13H11F3N6S/c14-13(15,16)9(3-10(17)23)22-6-8(5-20-22)12-19-4-7-1-2-18-11(7)21-12/h1-2,4-6,9H,3H2,(H2,17,23)(H,18,19,21)/t9-/m1/s1
InChIKeyISBOPBLICDATKJ-SECBINFHSA-N
MW340.33 g/mol
LogP2.60
Rot. Bonds4

About (3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide

(3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide (PubChem CID 172738019) has the molecular formula C13H11F3N6S and a molecular weight of 340.33 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide
PubChem CID172738019
Molecular FormulaC13H11F3N6S
Molecular Weight340.33 g/mol
Exact Mass340.07
IUPAC Name(3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide
SMILESNC(=S)C[C@@H](n1cc(-c2ncc3cc[nH]c3n2)cn1)C(F)(F)F
InChIInChI=1S/C13H11F3N6S/c14-13(15,16)9(3-10(17)23)22-6-8(5-20-22)12-19-4-7-1-2-18-11(7)21-12/h1-2,4-6,9H,3H2,(H2,17,23)(H,18,19,21)/t9-/m1/s1
InChIKeyISBOPBLICDATKJ-SECBINFHSA-N
XLogP2.60
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide?
The IUPAC name of (3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide (CID 172738019) is (3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide is NC(=S)C[C@@H](n1cc(-c2ncc3cc[nH]c3n2)cn1)C(F)(F)F.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide?
The InChIKey is ISBOPBLICDATKJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H11F3N6S/c14-13(15,16)9(3-10(17)23)22-6-8(5-20-22)12-19-4-7-1-2-18-11(7)21-12/h1-2,4-6,9H,3H2,(H2,17,23)(H,18,19,21)/t9-/m1/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide?
(3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide has a molecular weight of 340.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrazol-1-yl]butanethioamide is sourced from PubChem (CID 172738019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).