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

C16H15F3N6 — CID 176733034

IUPAC(3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile
SMILESN#CCC(CCCC(F)(F)F)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C16H15F3N6/c17-16(18,19)5-1-2-12(3-6-20)25-9-11(8-24-25)14-13-4-7-21-15(13)23-10-22-14/h4,7-10,12H,1-3,5H2,(H,21,22,23)
InChIKeyKIXNBXYGGMDUDL-UHFFFAOYSA-N
MW348.33 g/mol
LogP4.01
Rot. Bonds6

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

(3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile (PubChem CID 176733034) has the molecular formula C16H15F3N6 and a molecular weight of 348.33 g/mol. Its IUPAC name is (3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile.

Molecular Properties

Compound Name(3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile
PubChem CID176733034
Molecular FormulaC16H15F3N6
Molecular Weight348.33 g/mol
Exact Mass348.13
IUPAC Name(3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile
SMILESN#CCC(CCCC(F)(F)F)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C16H15F3N6/c17-16(18,19)5-1-2-12(3-6-20)25-9-11(8-24-25)14-13-4-7-21-15(13)23-10-22-14/h4,7-10,12H,1-3,5H2,(H,21,22,23)
InChIKeyKIXNBXYGGMDUDL-UHFFFAOYSA-N
XLogP4.01
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile?
The IUPAC name of (3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile (CID 176733034) is (3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile.
What is the SMILES notation for (3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile?
The canonical SMILES for (3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile is N#CCC(CCCC(F)(F)F)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of (3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile?
The InChIKey is KIXNBXYGGMDUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6/c17-16(18,19)5-1-2-12(3-6-20)25-9-11(8-24-25)14-13-4-7-21-15(13)23-10-22-14/h4,7-10,12H,1-3,5H2,(H,21,22,23).
What are the key properties of (3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile?
(3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile has a molecular weight of 348.33 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile is sourced from PubChem (CID 176733034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).