3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine

C16H18F3N7 — CID 155154990

IUPAC3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine
SMILESFC(F)(F)CCNCc1n[nH]c2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C16H18F3N7/c17-16(18,19)3-5-20-7-13-11-8-26(6-2-12(11)24-25-13)15-10-1-4-21-14(10)22-9-23-15/h1,4,9,20H,2-3,5-8H2,(H,24,25)(H,21,22,23)
InChIKeyNKFYPHDWDPDYKK-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.29
Rot. Bonds5

About 3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine

3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine (PubChem CID 155154990) has the molecular formula C16H18F3N7 and a molecular weight of 365.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine
PubChem CID155154990
Molecular FormulaC16H18F3N7
Molecular Weight365.36 g/mol
Exact Mass365.16
IUPAC Name3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine
SMILESFC(F)(F)CCNCc1n[nH]c2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C16H18F3N7/c17-16(18,19)3-5-20-7-13-11-8-26(6-2-12(11)24-25-13)15-10-1-4-21-14(10)22-9-23-15/h1,4,9,20H,2-3,5-8H2,(H,24,25)(H,21,22,23)
InChIKeyNKFYPHDWDPDYKK-UHFFFAOYSA-N
XLogP2.29
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine (CID 155154990) is 3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine is FC(F)(F)CCNCc1n[nH]c2c1CN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of 3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine?
The InChIKey is NKFYPHDWDPDYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7/c17-16(18,19)3-5-20-7-13-11-8-26(6-2-12(11)24-25-13)15-10-1-4-21-14(10)22-9-23-15/h1,4,9,20H,2-3,5-8H2,(H,24,25)(H,21,22,23).
What are the key properties of 3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine?
3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine has a molecular weight of 365.36 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 155154990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).