3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide

C14H14FN7O — CID 172895443

IUPAC3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide
SMILESCc1c[nH]c2ncnc(N3CC(F)(C(=O)Nc4cn[nH]c4)C3)c12
InChIInChI=1S/C14H14FN7O/c1-8-2-16-11-10(8)12(18-7-17-11)22-5-14(15,6-22)13(23)21-9-3-19-20-4-9/h2-4,7H,5-6H2,1H3,(H,19,20)(H,21,23)(H,16,17,18)
InChIKeySPUAQUPJQHCJKD-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.16
Rot. Bonds3

About 3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide

3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide (PubChem CID 172895443) has the molecular formula C14H14FN7O and a molecular weight of 315.31 g/mol. Its IUPAC name is 3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide.

Molecular Properties

Compound Name3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide
PubChem CID172895443
Molecular FormulaC14H14FN7O
Molecular Weight315.31 g/mol
Exact Mass315.12
IUPAC Name3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide
SMILESCc1c[nH]c2ncnc(N3CC(F)(C(=O)Nc4cn[nH]c4)C3)c12
InChIInChI=1S/C14H14FN7O/c1-8-2-16-11-10(8)12(18-7-17-11)22-5-14(15,6-22)13(23)21-9-3-19-20-4-9/h2-4,7H,5-6H2,1H3,(H,19,20)(H,21,23)(H,16,17,18)
InChIKeySPUAQUPJQHCJKD-UHFFFAOYSA-N
XLogP1.16
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide?
The IUPAC name of 3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide (CID 172895443) is 3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide.
What is the SMILES notation for 3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide?
The canonical SMILES for 3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide is Cc1c[nH]c2ncnc(N3CC(F)(C(=O)Nc4cn[nH]c4)C3)c12.
What is the InChIKey of 3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide?
The InChIKey is SPUAQUPJQHCJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN7O/c1-8-2-16-11-10(8)12(18-7-17-11)22-5-14(15,6-22)13(23)21-9-3-19-20-4-9/h2-4,7H,5-6H2,1H3,(H,19,20)(H,21,23)(H,16,17,18).
What are the key properties of 3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide?
3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide has a molecular weight of 315.31 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide is sourced from PubChem (CID 172895443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).