3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(4-fluorophenyl)piperidine-1-carboxamide

C25H23BrClFN6O — CID 21066019

IUPAC3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C25H23BrClFN6O/c26-20-14-30-34-23(12-22(32-24(20)34)19-5-1-2-6-21(19)27)29-13-16-4-3-11-33(15-16)25(35)31-18-9-7-17(28)8-10-18/h1-2,5-10,12,14,16,29H,3-4,11,13,15H2,(H,31,35)
InChIKeyHLEXJMSFDYRTTM-UHFFFAOYSA-N
MW557.86 g/mol
LogP6.31
Rot. Bonds5

About 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(4-fluorophenyl)piperidine-1-carboxamide

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(4-fluorophenyl)piperidine-1-carboxamide (PubChem CID 21066019) has the molecular formula C25H23BrClFN6O and a molecular weight of 557.86 g/mol. Its IUPAC name is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(4-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
PubChem CID21066019
Molecular FormulaC25H23BrClFN6O
Molecular Weight557.86 g/mol
Exact Mass556.08
IUPAC Name3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C25H23BrClFN6O/c26-20-14-30-34-23(12-22(32-24(20)34)19-5-1-2-6-21(19)27)29-13-16-4-3-11-33(15-16)25(35)31-18-9-7-17(28)8-10-18/h1-2,5-10,12,14,16,29H,3-4,11,13,15H2,(H,31,35)
InChIKeyHLEXJMSFDYRTTM-UHFFFAOYSA-N
XLogP6.31
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.86
LogP ≤ 56.31
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-(4-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(4-fluorophenyl)piperidine-1-carboxamide (CID 21066019) is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(4-fluorophenyl)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-(4-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(4-fluorophenyl)piperidine-1-carboxamide is O=C(Nc1ccc(F)cc1)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-(4-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is HLEXJMSFDYRTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClFN6O/c26-20-14-30-34-23(12-22(32-24(20)34)19-5-1-2-6-21(19)27)29-13-16-4-3-11-33(15-16)25(35)31-18-9-7-17(28)8-10-18/h1-2,5-10,12,14,16,29H,3-4,11,13,15H2,(H,31,35).
What are the key properties of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(4-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 557.86 g/mol, XLogP of 6.31, 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-(4-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 21066019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).