N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H25F3N4O — CID 19459987

IUPACN-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C25H25F3N4O/c26-18-3-1-17(2-4-18)20-8-21(22(27)28)32-23(31-20)19(12-30-32)24(33)29-13-25-9-14-5-15(10-25)7-16(6-14)11-25/h1-4,8,12,14-16,22H,5-7,9-11,13H2,(H,29,33)
InChIKeyRBDTVFJZZFTJCI-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.42
Rot. Bonds5

About N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19459987) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19459987
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC NameN-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C25H25F3N4O/c26-18-3-1-17(2-4-18)20-8-21(22(27)28)32-23(31-20)19(12-30-32)24(33)29-13-25-9-14-5-15(10-25)7-16(6-14)11-25/h1-4,8,12,14-16,22H,5-7,9-11,13H2,(H,29,33)
InChIKeyRBDTVFJZZFTJCI-UHFFFAOYSA-N
XLogP5.42
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantylmethyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4917372
N-(1-adamantyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459845
N-(1-adamantylmethyl)-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416339
N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4915731
N-(1-adamantylmethyl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4769268
7-(difluoromethyl)-N-ethyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460100
7-(difluoromethyl)-5-(4-fluorophenyl)-N-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459854
7-(difluoromethyl)-5-(4-fluorophenyl)-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459915
N-cyclopentyl-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459835
7-(difluoromethyl)-5-(4-fluorophenyl)-N-(furan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459938
azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4772783
N-benzyl-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3553852

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19459987) is N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12.
What is the InChIKey of N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RBDTVFJZZFTJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O/c26-18-3-1-17(2-4-18)20-8-21(22(27)28)32-23(31-20)19(12-30-32)24(33)29-13-25-9-14-5-15(10-25)7-16(6-14)11-25/h1-4,8,12,14-16,22H,5-7,9-11,13H2,(H,29,33).
What are the key properties of N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19459987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).