N-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H22ClF2N7O2 — CID 118522484

IUPACN-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CCNCc2ccccc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C26H22ClF2N7O2/c27-18-7-8-22(38-26(28)29)19(13-18)23-21(33-25(37)20-15-32-36-11-4-9-31-24(20)36)16-35(34-23)12-10-30-14-17-5-2-1-3-6-17/h1-9,11,13,15-16,26,30H,10,12,14H2,(H,33,37)
InChIKeyFYHCKMYRLLPAKO-UHFFFAOYSA-N
MW537.96 g/mol
LogP4.89
Rot. Bonds10

About N-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522484) has the molecular formula C26H22ClF2N7O2 and a molecular weight of 537.96 g/mol. Its IUPAC name is N-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522484
Molecular FormulaC26H22ClF2N7O2
Molecular Weight537.96 g/mol
Exact Mass537.15
IUPAC NameN-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CCNCc2ccccc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C26H22ClF2N7O2/c27-18-7-8-22(38-26(28)29)19(13-18)23-21(33-25(37)20-15-32-36-11-4-9-31-24(20)36)16-35(34-23)12-10-30-14-17-5-2-1-3-6-17/h1-9,11,13,15-16,26,30H,10,12,14H2,(H,33,37)
InChIKeyFYHCKMYRLLPAKO-UHFFFAOYSA-N
XLogP4.89
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.96
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522484) is N-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CCNCc2ccccc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FYHCKMYRLLPAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N7O2/c27-18-7-8-22(38-26(28)29)19(13-18)23-21(33-25(37)20-15-32-36-11-4-9-31-24(20)36)16-35(34-23)12-10-30-14-17-5-2-1-3-6-17/h1-9,11,13,15-16,26,30H,10,12,14H2,(H,33,37).
What are the key properties of N-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 537.96 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(benzylamino)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).