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

C30H31ClF2N10O3 — CID 118522560

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(Cc2cn(C3CCN(C4CCOCC4)CC3)nn2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C30H31ClF2N10O3/c31-19-2-3-26(46-30(32)33)23(14-19)27-25(36-29(44)24-15-35-42-9-1-8-34-28(24)42)18-41(38-27)16-20-17-43(39-37-20)22-4-10-40(11-5-22)21-6-12-45-13-7-21/h1-3,8-9,14-15,17-18,21-22,30H,4-7,10-13,16H2,(H,36,44)
InChIKeyJWZWPTJBLNSRPJ-UHFFFAOYSA-N
MW653.09 g/mol
LogP4.56
Rot. Bonds9

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522560) has the molecular formula C30H31ClF2N10O3 and a molecular weight of 653.09 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522560
Molecular FormulaC30H31ClF2N10O3
Molecular Weight653.09 g/mol
Exact Mass652.22
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(Cc2cn(C3CCN(C4CCOCC4)CC3)nn2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C30H31ClF2N10O3/c31-19-2-3-26(46-30(32)33)23(14-19)27-25(36-29(44)24-15-35-42-9-1-8-34-28(24)42)18-41(38-27)16-20-17-43(39-37-20)22-4-10-40(11-5-22)21-6-12-45-13-7-21/h1-3,8-9,14-15,17-18,21-22,30H,4-7,10-13,16H2,(H,36,44)
InChIKeyJWZWPTJBLNSRPJ-UHFFFAOYSA-N
XLogP4.56
TPSA129.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522560) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(Cc2cn(C3CCN(C4CCOCC4)CC3)nn2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JWZWPTJBLNSRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N10O3/c31-19-2-3-26(46-30(32)33)23(14-19)27-25(36-29(44)24-15-35-42-9-1-8-34-28(24)42)18-41(38-27)16-20-17-43(39-37-20)22-4-10-40(11-5-22)21-6-12-45-13-7-21/h1-3,8-9,14-15,17-18,21-22,30H,4-7,10-13,16H2,(H,36,44).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 653.09 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxan-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).