1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

C19H20F3N7O — CID 155155024

IUPAC1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESC=CCn1nc(C(=O)NCCC(F)(F)F)c2c1CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C19H20F3N7O/c1-2-8-29-14-4-9-28(17-12-3-6-23-16(12)25-11-26-17)10-13(14)15(27-29)18(30)24-7-5-19(20,21)22/h2-3,6,11H,1,4-5,7-10H2,(H,24,30)(H,23,25,26)
InChIKeyOCCZWQLFKQCMSH-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.59
Rot. Bonds6

About 1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 155155024) has the molecular formula C19H20F3N7O and a molecular weight of 419.41 g/mol. Its IUPAC name is 1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID155155024
Molecular FormulaC19H20F3N7O
Molecular Weight419.41 g/mol
Exact Mass419.17
IUPAC Name1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESC=CCn1nc(C(=O)NCCC(F)(F)F)c2c1CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C19H20F3N7O/c1-2-8-29-14-4-9-28(17-12-3-6-23-16(12)25-11-26-17)10-13(14)15(27-29)18(30)24-7-5-19(20,21)22/h2-3,6,11H,1,4-5,7-10H2,(H,24,30)(H,23,25,26)
InChIKeyOCCZWQLFKQCMSH-UHFFFAOYSA-N
XLogP2.59
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The IUPAC name of 1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (CID 155155024) is 1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The canonical SMILES for 1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is C=CCn1nc(C(=O)NCCC(F)(F)F)c2c1CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The InChIKey is OCCZWQLFKQCMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O/c1-2-8-29-14-4-9-28(17-12-3-6-23-16(12)25-11-26-17)10-13(14)15(27-29)18(30)24-7-5-19(20,21)22/h2-3,6,11H,1,4-5,7-10H2,(H,24,30)(H,23,25,26).
What are the key properties of 1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 155155024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).