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

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

N-[5-[2-(difluoromethoxy)-5-[3-[2-(2-hydroxyethylamino)ethyl]phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 138690567) has the molecular formula C27H25F2N7O4 and a molecular weight of 549.54 g/mol. Its IUPAC name is N-[5-[2-(difluoromethoxy)-5-[3-[2-(2-hydroxyethylamino)ethyl]phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name	N-[5-[2-(difluoromethoxy)-5-[3-[2-(2-hydroxyethylamino)ethyl]phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID	138690567
Molecular Formula	C27H25F2N7O4
Molecular Weight	549.54 g/mol
Exact Mass	549.19
IUPAC Name	N-[5-[2-(difluoromethoxy)-5-[3-[2-(2-hydroxyethylamino)ethyl]phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	O=C(Nc1cn[nH]c1-c1cc(Oc2cccc(CCNCCO)c2)ccc1OC(F)F)c1cnn2cccnc12
InChI	InChI=1S/C27H25F2N7O4/c28-27(29)40-23-6-5-19(39-18-4-1-3-17(13-18)7-9-30-10-12-37)14-20(23)24-22(16-32-35-24)34-26(38)21-15-33-36-11-2-8-31-25(21)36/h1-6,8,11,13-16,27,30,37H,7,9-10,12H2,(H,32,35)(H,34,38)
InChIKey	JIDZUERTAWQGCY-UHFFFAOYSA-N
XLogP	3.89
TPSA	138.69 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(difluoromethoxy)-5-[3-[2-(2-hydroxyethylamino)ethyl]phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[5-[2-(difluoromethoxy)-5-[3-[2-(2-hydroxyethylamino)ethyl]phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 138690567) is N-[5-[2-(difluoromethoxy)-5-[3-[2-(2-hydroxyethylamino)ethyl]phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[5-[2-(difluoromethoxy)-5-[3-[2-(2-hydroxyethylamino)ethyl]phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[5-[2-(difluoromethoxy)-5-[3-[2-(2-hydroxyethylamino)ethyl]phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn[nH]c1-c1cc(Oc2cccc(CCNCCO)c2)ccc1OC(F)F)c1cnn2cccnc12.

What is the InChIKey of N-[5-[2-(difluoromethoxy)-5-[3-[2-(2-hydroxyethylamino)ethyl]phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JIDZUERTAWQGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O4/c28-27(29)40-23-6-5-19(39-18-4-1-3-17(13-18)7-9-30-10-12-37)14-20(23)24-22(16-32-35-24)34-26(38)21-15-33-36-11-2-8-31-25(21)36/h1-6,8,11,13-16,27,30,37H,7,9-10,12H2,(H,32,35)(H,34,38).

What are the key properties of N-[5-[2-(difluoromethoxy)-5-[3-[2-(2-hydroxyethylamino)ethyl]phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[5-[2-(difluoromethoxy)-5-[3-[2-(2-hydroxyethylamino)ethyl]phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 549.54 g/mol, XLogP of 3.89, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(difluoromethoxy)-5-[3-[2-(2-hydroxyethylamino)ethyl]phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 138690567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).