2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H34ClF2N9O4 — CID 118522573

IUPAC2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCC(=O)N3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C30H34ClF2N9O4/c31-19-4-5-23(46-30(32)33)21(17-19)26-22(36-29(44)25-27(34)38-41-10-2-8-35-28(25)41)18-42(37-26)20-6-11-39(12-7-20)9-1-3-24(43)40-13-15-45-16-14-40/h2,4-5,8,10,17-18,20,30H,1,3,6-7,9,11-16H2,(H2,34,38)(H,36,44)
InChIKeyZPPSYUMYCJLBQU-UHFFFAOYSA-N
MW658.11 g/mol
LogP3.96
Rot. Bonds10

About 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522573) has the molecular formula C30H34ClF2N9O4 and a molecular weight of 658.11 g/mol. Its IUPAC name is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522573
Molecular FormulaC30H34ClF2N9O4
Molecular Weight658.11 g/mol
Exact Mass657.24
IUPAC Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCC(=O)N3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C30H34ClF2N9O4/c31-19-4-5-23(46-30(32)33)21(17-19)26-22(36-29(44)25-27(34)38-41-10-2-8-35-28(25)41)18-42(37-26)20-6-11-39(12-7-20)9-1-3-24(43)40-13-15-45-16-14-40/h2,4-5,8,10,17-18,20,30H,1,3,6-7,9,11-16H2,(H2,34,38)(H,36,44)
InChIKeyZPPSYUMYCJLBQU-UHFFFAOYSA-N
XLogP3.96
TPSA145.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.11
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522573) is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCC(=O)N3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZPPSYUMYCJLBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF2N9O4/c31-19-4-5-23(46-30(32)33)21(17-19)26-22(36-29(44)25-27(34)38-41-10-2-8-35-28(25)41)18-42(37-26)20-6-11-39(12-7-20)9-1-3-24(43)40-13-15-45-16-14-40/h2,4-5,8,10,17-18,20,30H,1,3,6-7,9,11-16H2,(H2,34,38)(H,36,44).
What are the key properties of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 658.11 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).