N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H34ClF5N8O4 — CID 118522357

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(CN(CCC(F)(F)F)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)COC1
InChIInChI=1S/C32H34ClF5N8O4/c1-31(18-49-19-31)17-44(12-7-32(36,37)38)21-5-10-43(11-6-21)26(47)16-45-15-24(41-29(48)23-14-40-46-9-2-8-39-28(23)46)27(42-45)22-13-20(33)3-4-25(22)50-30(34)35/h2-4,8-9,13-15,21,30H,5-7,10-12,16-19H2,1H3,(H,41,48)
InChIKeyJEFZERCKHWDTFN-UHFFFAOYSA-N
MW725.12 g/mol
LogP5.38
Rot. Bonds12

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]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-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522357) has the molecular formula C32H34ClF5N8O4 and a molecular weight of 725.12 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]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-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522357
Molecular FormulaC32H34ClF5N8O4
Molecular Weight725.12 g/mol
Exact Mass724.23
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(CN(CCC(F)(F)F)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)COC1
InChIInChI=1S/C32H34ClF5N8O4/c1-31(18-49-19-31)17-44(12-7-32(36,37)38)21-5-10-43(11-6-21)26(47)16-45-15-24(41-29(48)23-14-40-46-9-2-8-39-28(23)46)27(42-45)22-13-20(33)3-4-25(22)50-30(34)35/h2-4,8-9,13-15,21,30H,5-7,10-12,16-19H2,1H3,(H,41,48)
InChIKeyJEFZERCKHWDTFN-UHFFFAOYSA-N
XLogP5.38
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.12
LogP ≤ 55.38
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-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]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-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522357) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]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-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]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-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(CN(CCC(F)(F)F)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)COC1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JEFZERCKHWDTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF5N8O4/c1-31(18-49-19-31)17-44(12-7-32(36,37)38)21-5-10-43(11-6-21)26(47)16-45-15-24(41-29(48)23-14-40-46-9-2-8-39-28(23)46)27(42-45)22-13-20(33)3-4-25(22)50-30(34)35/h2-4,8-9,13-15,21,30H,5-7,10-12,16-19H2,1H3,(H,41,48).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]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-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 725.12 g/mol, XLogP of 5.38, 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-[(3-methyloxetan-3-yl)methyl-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).