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

C33H32BrClF2N8O4 — CID 118522438

IUPACN-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCOc1ccc(Br)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C33H32BrClF2N8O4/c1-42(15-16-48-24-6-3-21(34)4-7-24)23-9-13-43(14-10-23)29(46)20-44-19-27(40-32(47)26-18-39-45-12-2-11-38-31(26)45)30(41-44)25-17-22(35)5-8-28(25)49-33(36)37/h2-8,11-12,17-19,23,33H,9-10,13-16,20H2,1H3,(H,40,47)
InChIKeyYZGHXHUBKXTCBS-UHFFFAOYSA-N
MW758.02 g/mol
LogP5.86
Rot. Bonds12

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

N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522438) has the molecular formula C33H32BrClF2N8O4 and a molecular weight of 758.02 g/mol. Its IUPAC name is N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522438
Molecular FormulaC33H32BrClF2N8O4
Molecular Weight758.02 g/mol
Exact Mass756.14
IUPAC NameN-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCOc1ccc(Br)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C33H32BrClF2N8O4/c1-42(15-16-48-24-6-3-21(34)4-7-24)23-9-13-43(14-10-23)29(46)20-44-19-27(40-32(47)26-18-39-45-12-2-11-38-31(26)45)30(41-44)25-17-22(35)5-8-28(25)49-33(36)37/h2-8,11-12,17-19,23,33H,9-10,13-16,20H2,1H3,(H,40,47)
InChIKeyYZGHXHUBKXTCBS-UHFFFAOYSA-N
XLogP5.86
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.02
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522438) is N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-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-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCOc1ccc(Br)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YZGHXHUBKXTCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrClF2N8O4/c1-42(15-16-48-24-6-3-21(34)4-7-24)23-9-13-43(14-10-23)29(46)20-44-19-27(40-32(47)26-18-39-45-12-2-11-38-31(26)45)30(41-44)25-17-22(35)5-8-28(25)49-33(36)37/h2-8,11-12,17-19,23,33H,9-10,13-16,20H2,1H3,(H,40,47).
What are the key properties of N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 758.02 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).