7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H16ClF2N5O2 — CID 1045056

IUPAC7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
InChIInChI=1S/C22H16ClF2N5O2/c23-22(24,25)19-10-16(18-6-3-9-32-18)28-20-11-17(29-30(19)20)21(31)26-8-7-13-12-27-15-5-2-1-4-14(13)15/h1-6,9-12,27H,7-8H2,(H,26,31)
InChIKeyYGMWYSPSDJNHFR-UHFFFAOYSA-N
MW455.85 g/mol
LogP4.73
Rot. Bonds6

About 7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1045056) has the molecular formula C22H16ClF2N5O2 and a molecular weight of 455.85 g/mol. Its IUPAC name is 7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1045056
Molecular FormulaC22H16ClF2N5O2
Molecular Weight455.85 g/mol
Exact Mass455.10
IUPAC Name7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
InChIInChI=1S/C22H16ClF2N5O2/c23-22(24,25)19-10-16(18-6-3-9-32-18)28-20-11-17(29-30(19)20)21(31)26-8-7-13-12-27-15-5-2-1-4-14(13)15/h1-6,9-12,27H,7-8H2,(H,26,31)
InChIKeyYGMWYSPSDJNHFR-UHFFFAOYSA-N
XLogP4.73
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.85
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1045056) is 7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCc1c[nH]c2ccccc12)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1.
What is the InChIKey of 7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YGMWYSPSDJNHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5O2/c23-22(24,25)19-10-16(18-6-3-9-32-18)28-20-11-17(29-30(19)20)21(31)26-8-7-13-12-27-15-5-2-1-4-14(13)15/h1-6,9-12,27H,7-8H2,(H,26,31).
What are the key properties of 7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 455.85 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1045056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).