5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one

C17H17F3N6O — CID 164962687

IUPAC5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one
SMILESO=C(CCCC(F)(F)F)c1n[nH]c2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C17H17F3N6O/c18-17(19,20)5-1-2-13(27)14-11-8-26(7-4-12(11)24-25-14)16-10-3-6-21-15(10)22-9-23-16/h3,6,9H,1-2,4-5,7-8H2,(H,24,25)(H,21,22,23)
InChIKeyCBCPAKHBTDFAQA-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.16
Rot. Bonds5

About 5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one

5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one (PubChem CID 164962687) has the molecular formula C17H17F3N6O and a molecular weight of 378.36 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one
PubChem CID164962687
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC Name5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one
SMILESO=C(CCCC(F)(F)F)c1n[nH]c2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C17H17F3N6O/c18-17(19,20)5-1-2-13(27)14-11-8-26(7-4-12(11)24-25-14)16-10-3-6-21-15(10)22-9-23-16/h3,6,9H,1-2,4-5,7-8H2,(H,24,25)(H,21,22,23)
InChIKeyCBCPAKHBTDFAQA-UHFFFAOYSA-N
XLogP3.16
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one (CID 164962687) is 5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one is O=C(CCCC(F)(F)F)c1n[nH]c2c1CN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of 5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?
The InChIKey is CBCPAKHBTDFAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O/c18-17(19,20)5-1-2-13(27)14-11-8-26(7-4-12(11)24-25-14)16-10-3-6-21-15(10)22-9-23-16/h3,6,9H,1-2,4-5,7-8H2,(H,24,25)(H,21,22,23).
What are the key properties of 5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?
5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one has a molecular weight of 378.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one is sourced from PubChem (CID 164962687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).