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

C36H39ClF2N8O4 — CID 118523175

IUPACN-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCOc1ccc(CN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1
InChIInChI=1S/C36H39ClF2N8O4/c1-3-4-18-50-27-9-6-24(7-10-27)21-44(2)26-12-16-45(17-13-26)32(48)23-46-22-30(42-35(49)29-20-41-47-15-5-14-40-34(29)47)33(43-46)28-19-25(37)8-11-31(28)51-36(38)39/h5-11,14-15,19-20,22,26,36H,3-4,12-13,16-18,21,23H2,1-2H3,(H,42,49)
InChIKeyPZBBQVRIJRLLBS-UHFFFAOYSA-N
MW721.21 g/mol
LogP6.40
Rot. Bonds14

About N-[1-[2-[4-[(4-butoxyphenyl)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-butoxyphenyl)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 118523175) has the molecular formula C36H39ClF2N8O4 and a molecular weight of 721.21 g/mol. Its IUPAC name is N-[1-[2-[4-[(4-butoxyphenyl)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-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118523175
Molecular FormulaC36H39ClF2N8O4
Molecular Weight721.21 g/mol
Exact Mass720.28
IUPAC NameN-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCOc1ccc(CN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1
InChIInChI=1S/C36H39ClF2N8O4/c1-3-4-18-50-27-9-6-24(7-10-27)21-44(2)26-12-16-45(17-13-26)32(48)23-46-22-30(42-35(49)29-20-41-47-15-5-14-40-34(29)47)33(43-46)28-19-25(37)8-11-31(28)51-36(38)39/h5-11,14-15,19-20,22,26,36H,3-4,12-13,16-18,21,23H2,1-2H3,(H,42,49)
InChIKeyPZBBQVRIJRLLBS-UHFFFAOYSA-N
XLogP6.40
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.21
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[(4-butoxyphenyl)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-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118523175) is N-[1-[2-[4-[(4-butoxyphenyl)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-butoxyphenyl)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-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCCOc1ccc(CN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1.
What is the InChIKey of N-[1-[2-[4-[(4-butoxyphenyl)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 PZBBQVRIJRLLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClF2N8O4/c1-3-4-18-50-27-9-6-24(7-10-27)21-44(2)26-12-16-45(17-13-26)32(48)23-46-22-30(42-35(49)29-20-41-47-15-5-14-40-34(29)47)33(43-46)28-19-25(37)8-11-31(28)51-36(38)39/h5-11,14-15,19-20,22,26,36H,3-4,12-13,16-18,21,23H2,1-2H3,(H,42,49).
What are the key properties of N-[1-[2-[4-[(4-butoxyphenyl)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-butoxyphenyl)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 721.21 g/mol, XLogP of 6.40, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[(4-butoxyphenyl)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 118523175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).