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

C29H29ClF2N10O3 — CID 118522519

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(Cc2cn(C3CCN(C4CCOC4)CC3)nn2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C29H29ClF2N10O3/c30-18-2-3-25(45-29(31)32)22(12-18)26-24(35-28(43)23-13-34-41-8-1-7-33-27(23)41)16-40(37-26)14-19-15-42(38-36-19)20-4-9-39(10-5-20)21-6-11-44-17-21/h1-3,7-8,12-13,15-16,20-21,29H,4-6,9-11,14,17H2,(H,35,43)
InChIKeyWTSIUKKVAPRGQS-UHFFFAOYSA-N
MW639.07 g/mol
LogP4.17
Rot. Bonds9

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxolan-3-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-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522519) has the molecular formula C29H29ClF2N10O3 and a molecular weight of 639.07 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxolan-3-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-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522519
Molecular FormulaC29H29ClF2N10O3
Molecular Weight639.07 g/mol
Exact Mass638.21
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(Cc2cn(C3CCN(C4CCOC4)CC3)nn2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C29H29ClF2N10O3/c30-18-2-3-25(45-29(31)32)22(12-18)26-24(35-28(43)23-13-34-41-8-1-7-33-27(23)41)16-40(37-26)14-19-15-42(38-36-19)20-4-9-39(10-5-20)21-6-11-44-17-21/h1-3,7-8,12-13,15-16,20-21,29H,4-6,9-11,14,17H2,(H,35,43)
InChIKeyWTSIUKKVAPRGQS-UHFFFAOYSA-N
XLogP4.17
TPSA129.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.07
LogP ≤ 54.17
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-(oxolan-3-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-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522519) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxolan-3-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-(oxolan-3-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-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(Cc2cn(C3CCN(C4CCOC4)CC3)nn2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WTSIUKKVAPRGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N10O3/c30-18-2-3-25(45-29(31)32)22(12-18)26-24(35-28(43)23-13-34-41-8-1-7-33-27(23)41)16-40(37-26)14-19-15-42(38-36-19)20-4-9-39(10-5-20)21-6-11-44-17-21/h1-3,7-8,12-13,15-16,20-21,29H,4-6,9-11,14,17H2,(H,35,43).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[1-[1-(oxolan-3-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-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 639.07 g/mol, XLogP of 4.17, 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-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).