3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide

C25H22BrClF2N6O — CID 21066007

IUPAC3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C25H22BrClF2N6O/c26-20-13-31-35-23(11-22(33-24(20)35)19-5-1-2-6-21(19)27)30-12-15-4-3-7-34(14-15)25(36)32-18-9-16(28)8-17(29)10-18/h1-2,5-6,8-11,13,15,30H,3-4,7,12,14H2,(H,32,36)
InChIKeyWZFFJQJEMWVSSV-UHFFFAOYSA-N
MW575.85 g/mol
LogP6.45
Rot. Bonds5

About 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide (PubChem CID 21066007) has the molecular formula C25H22BrClF2N6O and a molecular weight of 575.85 g/mol. Its IUPAC name is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
PubChem CID21066007
Molecular FormulaC25H22BrClF2N6O
Molecular Weight575.85 g/mol
Exact Mass574.07
IUPAC Name3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C25H22BrClF2N6O/c26-20-13-31-35-23(11-22(33-24(20)35)19-5-1-2-6-21(19)27)30-12-15-4-3-7-34(14-15)25(36)32-18-9-16(28)8-17(29)10-18/h1-2,5-6,8-11,13,15,30H,3-4,7,12,14H2,(H,32,36)
InChIKeyWZFFJQJEMWVSSV-UHFFFAOYSA-N
XLogP6.45
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.85
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide (CID 21066007) is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide is O=C(Nc1cc(F)cc(F)c1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.
What is the InChIKey of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is WZFFJQJEMWVSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClF2N6O/c26-20-13-31-35-23(11-22(33-24(20)35)19-5-1-2-6-21(19)27)30-12-15-4-3-7-34(14-15)25(36)32-18-9-16(28)8-17(29)10-18/h1-2,5-6,8-11,13,15,30H,3-4,7,12,14H2,(H,32,36).
What are the key properties of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide?
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 575.85 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 21066007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).