5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H20F2N8O — CID 122516630

IUPAC5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N4CCCNCC4)nc23)c(C(F)F)n1
InChIInChI=1S/C17H20F2N8O/c1-25-10-12(14(24-25)15(18)19)22-17(28)11-9-21-27-7-3-13(23-16(11)27)26-6-2-4-20-5-8-26/h3,7,9-10,15,20H,2,4-6,8H2,1H3,(H,22,28)
InChIKeyMDPIUFGJPBYUSI-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.45
Rot. Bonds4

About 5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122516630) has the molecular formula C17H20F2N8O and a molecular weight of 390.40 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122516630
Molecular FormulaC17H20F2N8O
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC Name5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N4CCCNCC4)nc23)c(C(F)F)n1
InChIInChI=1S/C17H20F2N8O/c1-25-10-12(14(24-25)15(18)19)22-17(28)11-9-21-27-7-3-13(23-16(11)27)26-6-2-4-20-5-8-26/h3,7,9-10,15,20H,2,4-6,8H2,1H3,(H,22,28)
InChIKeyMDPIUFGJPBYUSI-UHFFFAOYSA-N
XLogP1.45
TPSA92.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122516630) is 5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3ccc(N4CCCNCC4)nc23)c(C(F)F)n1.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MDPIUFGJPBYUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N8O/c1-25-10-12(14(24-25)15(18)19)22-17(28)11-9-21-27-7-3-13(23-16(11)27)26-6-2-4-20-5-8-26/h3,7,9-10,15,20H,2,4-6,8H2,1H3,(H,22,28).
What are the key properties of 5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122516630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).