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

C34H35ClF2N8O4 — CID 118522509

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(CCN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1
InChIInChI=1S/C34H35ClF2N8O4/c1-42(15-10-22-4-7-25(48-2)8-5-22)24-11-16-43(17-12-24)30(46)21-44-20-28(40-33(47)27-19-39-45-14-3-13-38-32(27)45)31(41-44)26-18-23(35)6-9-29(26)49-34(36)37/h3-9,13-14,18-20,24,34H,10-12,15-17,21H2,1-2H3,(H,40,47)
InChIKeyXOMYSTWDNRSAIF-UHFFFAOYSA-N
MW693.16 g/mol
LogP5.27
Rot. Bonds12

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methoxyphenyl)ethyl-methylamino]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-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522509) has the molecular formula C34H35ClF2N8O4 and a molecular weight of 693.16 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methoxyphenyl)ethyl-methylamino]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-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522509
Molecular FormulaC34H35ClF2N8O4
Molecular Weight693.16 g/mol
Exact Mass692.24
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(CCN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1
InChIInChI=1S/C34H35ClF2N8O4/c1-42(15-10-22-4-7-25(48-2)8-5-22)24-11-16-43(17-12-24)30(46)21-44-20-28(40-33(47)27-19-39-45-14-3-13-38-32(27)45)31(41-44)26-18-23(35)6-9-29(26)49-34(36)37/h3-9,13-14,18-20,24,34H,10-12,15-17,21H2,1-2H3,(H,40,47)
InChIKeyXOMYSTWDNRSAIF-UHFFFAOYSA-N
XLogP5.27
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.16
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-methoxyphenyl)ethyl-methylamino]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-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522509) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methoxyphenyl)ethyl-methylamino]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-methoxyphenyl)ethyl-methylamino]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-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(CCN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XOMYSTWDNRSAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF2N8O4/c1-42(15-10-22-4-7-25(48-2)8-5-22)24-11-16-43(17-12-24)30(46)21-44-20-28(40-33(47)27-19-39-45-14-3-13-38-32(27)45)31(41-44)26-18-23(35)6-9-29(26)49-34(36)37/h3-9,13-14,18-20,24,34H,10-12,15-17,21H2,1-2H3,(H,40,47).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methoxyphenyl)ethyl-methylamino]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-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 693.16 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 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-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).