7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H23F2N5O3 — CID 2168994

IUPAC7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCCN4CCCC4=O)c3n2)cc1
InChIInChI=1S/C22H23F2N5O3/c1-32-15-7-5-14(6-8-15)17-12-18(20(23)24)29-21(27-17)16(13-26-29)22(31)25-9-3-11-28-10-2-4-19(28)30/h5-8,12-13,20H,2-4,9-11H2,1H3,(H,25,31)
InChIKeyMTVPSHQZIGKWJR-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.08
Rot. Bonds8

About 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 2168994) has the molecular formula C22H23F2N5O3 and a molecular weight of 443.45 g/mol. Its IUPAC name is 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID2168994
Molecular FormulaC22H23F2N5O3
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC Name7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCCN4CCCC4=O)c3n2)cc1
InChIInChI=1S/C22H23F2N5O3/c1-32-15-7-5-14(6-8-15)17-12-18(20(23)24)29-21(27-17)16(13-26-29)22(31)25-9-3-11-28-10-2-4-19(28)30/h5-8,12-13,20H,2-4,9-11H2,1H3,(H,25,31)
InChIKeyMTVPSHQZIGKWJR-UHFFFAOYSA-N
XLogP3.08
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 2168994) is 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCCN4CCCC4=O)c3n2)cc1.
What is the InChIKey of 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MTVPSHQZIGKWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3/c1-32-15-7-5-14(6-8-15)17-12-18(20(23)24)29-21(27-17)16(13-26-29)22(31)25-9-3-11-28-10-2-4-19(28)30/h5-8,12-13,20H,2-4,9-11H2,1H3,(H,25,31).
What are the key properties of 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 2168994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).