N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)hexan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C37H41ClF2N8O4 — CID 118522656

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)hexan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCC(COc1ccc(C)cc1)NC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C37H41ClF2N8O4/c1-3-4-6-27(23-51-28-10-7-24(2)8-11-28)43-26-13-17-46(18-14-26)33(49)22-47-21-31(44-36(50)30-20-42-48-16-5-15-41-35(30)48)34(45-47)29-19-25(38)9-12-32(29)52-37(39)40/h5,7-12,15-16,19-21,26-27,37,43H,3-4,6,13-14,17-18,22-23H2,1-2H3,(H,44,50)
InChIKeyBLYUQKNUEZAPGY-UHFFFAOYSA-N
MW735.24 g/mol
LogP6.63
Rot. Bonds15

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)hexan-2-ylamino]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-[1-(4-methylphenoxy)hexan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522656) has the molecular formula C37H41ClF2N8O4 and a molecular weight of 735.24 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)hexan-2-ylamino]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-[1-(4-methylphenoxy)hexan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522656
Molecular FormulaC37H41ClF2N8O4
Molecular Weight735.24 g/mol
Exact Mass734.29
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)hexan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCC(COc1ccc(C)cc1)NC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C37H41ClF2N8O4/c1-3-4-6-27(23-51-28-10-7-24(2)8-11-28)43-26-13-17-46(18-14-26)33(49)22-47-21-31(44-36(50)30-20-42-48-16-5-15-41-35(30)48)34(45-47)29-19-25(38)9-12-32(29)52-37(39)40/h5,7-12,15-16,19-21,26-27,37,43H,3-4,6,13-14,17-18,22-23H2,1-2H3,(H,44,50)
InChIKeyBLYUQKNUEZAPGY-UHFFFAOYSA-N
XLogP6.63
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.24
LogP ≤ 56.63
H-Bond Donors ≤ 52
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-[1-(4-methylphenoxy)hexan-2-ylamino]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-[1-(4-methylphenoxy)hexan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522656) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)hexan-2-ylamino]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-[1-(4-methylphenoxy)hexan-2-ylamino]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-[1-(4-methylphenoxy)hexan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCCC(COc1ccc(C)cc1)NC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)hexan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BLYUQKNUEZAPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClF2N8O4/c1-3-4-6-27(23-51-28-10-7-24(2)8-11-28)43-26-13-17-46(18-14-26)33(49)22-47-21-31(44-36(50)30-20-42-48-16-5-15-41-35(30)48)34(45-47)29-19-25(38)9-12-32(29)52-37(39)40/h5,7-12,15-16,19-21,26-27,37,43H,3-4,6,13-14,17-18,22-23H2,1-2H3,(H,44,50).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)hexan-2-ylamino]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-[1-(4-methylphenoxy)hexan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 735.24 g/mol, XLogP of 6.63, 15 rotatable bonds, 2 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-[1-(4-methylphenoxy)hexan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).