N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C38H38ClF2N9O3 — CID 118522328

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CC1(C#N)CCCCC1)C1CCN(C(=O)c2ccc(-n3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)cc2)CC1
InChIInChI=1S/C38H38ClF2N9O3/c1-47(24-38(23-42)14-3-2-4-15-38)27-12-18-48(19-13-27)36(52)25-6-9-28(10-7-25)50-22-31(45-35(51)30-21-44-49-17-5-16-43-34(30)49)33(46-50)29-20-26(39)8-11-32(29)53-37(40)41/h5-11,16-17,20-22,27,37H,2-4,12-15,18-19,24H2,1H3,(H,45,51)
InChIKeyVJPTWWAYPNMVPR-UHFFFAOYSA-N
MW742.23 g/mol
LogP7.10
Rot. Bonds10

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522328) has the molecular formula C38H38ClF2N9O3 and a molecular weight of 742.23 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522328
Molecular FormulaC38H38ClF2N9O3
Molecular Weight742.23 g/mol
Exact Mass741.28
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CC1(C#N)CCCCC1)C1CCN(C(=O)c2ccc(-n3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)cc2)CC1
InChIInChI=1S/C38H38ClF2N9O3/c1-47(24-38(23-42)14-3-2-4-15-38)27-12-18-48(19-13-27)36(52)25-6-9-28(10-7-25)50-22-31(45-35(51)30-21-44-49-17-5-16-43-34(30)49)33(46-50)29-20-26(39)8-11-32(29)53-37(40)41/h5-11,16-17,20-22,27,37H,2-4,12-15,18-19,24H2,1H3,(H,45,51)
InChIKeyVJPTWWAYPNMVPR-UHFFFAOYSA-N
XLogP7.10
TPSA133.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.23
LogP ≤ 57.10
H-Bond Donors ≤ 51
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-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522328) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CC1(C#N)CCCCC1)C1CCN(C(=O)c2ccc(-n3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)cc2)CC1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VJPTWWAYPNMVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClF2N9O3/c1-47(24-38(23-42)14-3-2-4-15-38)27-12-18-48(19-13-27)36(52)25-6-9-28(10-7-25)50-22-31(45-35(51)30-21-44-49-17-5-16-43-34(30)49)33(46-50)29-20-26(39)8-11-32(29)53-37(40)41/h5-11,16-17,20-22,27,37H,2-4,12-15,18-19,24H2,1H3,(H,45,51).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 742.23 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 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-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).