N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H31ClF2N8O4 — CID 118522371

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(NCCc3ccc(O)cc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C32H31ClF2N8O4/c33-21-4-7-27(47-32(34)35)24(16-21)29-26(39-31(46)25-17-38-43-13-1-11-37-30(25)43)18-42(40-29)19-28(45)41-14-9-22(10-15-41)36-12-8-20-2-5-23(44)6-3-20/h1-7,11,13,16-18,22,32,36,44H,8-10,12,14-15,19H2,(H,39,46)
InChIKeyZECMVVWMZPLURH-UHFFFAOYSA-N
MW665.10 g/mol
LogP4.63
Rot. Bonds11

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522371) has the molecular formula C32H31ClF2N8O4 and a molecular weight of 665.10 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522371
Molecular FormulaC32H31ClF2N8O4
Molecular Weight665.10 g/mol
Exact Mass664.21
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(NCCc3ccc(O)cc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C32H31ClF2N8O4/c33-21-4-7-27(47-32(34)35)24(16-21)29-26(39-31(46)25-17-38-43-13-1-11-37-30(25)43)18-42(40-29)19-28(45)41-14-9-22(10-15-41)36-12-8-20-2-5-23(44)6-3-20/h1-7,11,13,16-18,22,32,36,44H,8-10,12,14-15,19H2,(H,39,46)
InChIKeyZECMVVWMZPLURH-UHFFFAOYSA-N
XLogP4.63
TPSA138.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.10
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522371) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCC(NCCc3ccc(O)cc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZECMVVWMZPLURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N8O4/c33-21-4-7-27(47-32(34)35)24(16-21)29-26(39-31(46)25-17-38-43-13-1-11-37-30(25)43)18-42(40-29)19-28(45)41-14-9-22(10-15-41)36-12-8-20-2-5-23(44)6-3-20/h1-7,11,13,16-18,22,32,36,44H,8-10,12,14-15,19H2,(H,39,46).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 665.10 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).