[3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine

C15H17FN6 — CID 70970472

IUPAC[3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine
SMILESNCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(CF)C1
InChIInChI=1S/C15H17FN6/c16-5-10-3-15(4-10,8-17)22-7-11(6-21-22)13-12-1-2-18-14(12)20-9-19-13/h1-2,6-7,9-10H,3-5,8,17H2,(H,18,19,20)
InChIKeyWXVUVXBYVPREBP-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.85
Rot. Bonds4

About [3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine

[3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine (PubChem CID 70970472) has the molecular formula C15H17FN6 and a molecular weight of 300.34 g/mol. Its IUPAC name is [3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine.

Molecular Properties

Compound Name[3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine
PubChem CID70970472
Molecular FormulaC15H17FN6
Molecular Weight300.34 g/mol
Exact Mass300.15
IUPAC Name[3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine
SMILESNCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(CF)C1
InChIInChI=1S/C15H17FN6/c16-5-10-3-15(4-10,8-17)22-7-11(6-21-22)13-12-1-2-18-14(12)20-9-19-13/h1-2,6-7,9-10H,3-5,8,17H2,(H,18,19,20)
InChIKeyWXVUVXBYVPREBP-UHFFFAOYSA-N
XLogP1.85
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(3-ethylazetidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 130252560
1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 88578110
2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 57478053
2-[3-(4-methylpiperidin-1-yl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 123217539
3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide
CID 159390267
2-[1-(4-methylcyclohexyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 145187220
4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide
CID 71155783
4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 123712745
4-[1-[(1R)-2-fluoro-1-pyrrolidin-1-ylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 123660047
2-[2,2-dideuterio-1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 73296779
1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
CID 155210813
2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide
CID 167617529

Frequently Asked Questions

What is the IUPAC name of [3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine?
The IUPAC name of [3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine (CID 70970472) is [3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine.
What is the SMILES notation for [3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine?
The canonical SMILES for [3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine is NCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(CF)C1.
What is the InChIKey of [3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine?
The InChIKey is WXVUVXBYVPREBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6/c16-5-10-3-15(4-10,8-17)22-7-11(6-21-22)13-12-1-2-18-14(12)20-9-19-13/h1-2,6-7,9-10H,3-5,8,17H2,(H,18,19,20).
What are the key properties of [3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine?
[3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine has a molecular weight of 300.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine is sourced from PubChem (CID 70970472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).