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

C36H39ClF2N8O3 — CID 118522507

IUPACN-[1-[2-[4-[(4-tert-butylphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(Cc1ccc(C(C)(C)C)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C36H39ClF2N8O3/c1-36(2,3)24-8-6-23(7-9-24)20-44(4)26-12-16-45(17-13-26)31(48)22-46-21-29(42-34(49)28-19-41-47-15-5-14-40-33(28)47)32(43-46)27-18-25(37)10-11-30(27)50-35(38)39/h5-11,14-15,18-19,21,26,35H,12-13,16-17,20,22H2,1-4H3,(H,42,49)
InChIKeyBELWFPKGSPJUOP-UHFFFAOYSA-N
MW705.21 g/mol
LogP6.52
Rot. Bonds10

About N-[1-[2-[4-[(4-tert-butylphenyl)methyl-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-[(4-tert-butylphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522507) has the molecular formula C36H39ClF2N8O3 and a molecular weight of 705.21 g/mol. Its IUPAC name is N-[1-[2-[4-[(4-tert-butylphenyl)methyl-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-[(4-tert-butylphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522507
Molecular FormulaC36H39ClF2N8O3
Molecular Weight705.21 g/mol
Exact Mass704.28
IUPAC NameN-[1-[2-[4-[(4-tert-butylphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(Cc1ccc(C(C)(C)C)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C36H39ClF2N8O3/c1-36(2,3)24-8-6-23(7-9-24)20-44(4)26-12-16-45(17-13-26)31(48)22-46-21-29(42-34(49)28-19-41-47-15-5-14-40-33(28)47)32(43-46)27-18-25(37)10-11-30(27)50-35(38)39/h5-11,14-15,18-19,21,26,35H,12-13,16-17,20,22H2,1-4H3,(H,42,49)
InChIKeyBELWFPKGSPJUOP-UHFFFAOYSA-N
XLogP6.52
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.21
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[(4-tert-butylphenyl)methyl-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-[(4-tert-butylphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522507) is N-[1-[2-[4-[(4-tert-butylphenyl)methyl-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-[(4-tert-butylphenyl)methyl-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-[(4-tert-butylphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(Cc1ccc(C(C)(C)C)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-[(4-tert-butylphenyl)methyl-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 BELWFPKGSPJUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClF2N8O3/c1-36(2,3)24-8-6-23(7-9-24)20-44(4)26-12-16-45(17-13-26)31(48)22-46-21-29(42-34(49)28-19-41-47-15-5-14-40-33(28)47)32(43-46)27-18-25(37)10-11-30(27)50-35(38)39/h5-11,14-15,18-19,21,26,35H,12-13,16-17,20,22H2,1-4H3,(H,42,49).
What are the key properties of N-[1-[2-[4-[(4-tert-butylphenyl)methyl-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-[(4-tert-butylphenyl)methyl-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 705.21 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[(4-tert-butylphenyl)methyl-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 118522507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).