2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H24ClF2N9O3 — CID 118522792

IUPAC2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)Cn1cc(NC(=O)c2c(N)nn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C25H24ClF2N9O3/c1-34-9-15-8-14(34)10-36(15)19(38)12-35-11-17(21(32-35)16-7-13(26)3-4-18(16)40-25(27)28)31-24(39)20-22(29)33-37-6-2-5-30-23(20)37/h2-7,11,14-15,25H,8-10,12H2,1H3,(H2,29,33)(H,31,39)/t14-,15-/m0/s1
InChIKeyNLIYBVONLNPQLU-GJZGRUSLSA-N
MW571.98 g/mol
LogP2.60
Rot. Bonds7

About 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522792) has the molecular formula C25H24ClF2N9O3 and a molecular weight of 571.98 g/mol. Its IUPAC name is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522792
Molecular FormulaC25H24ClF2N9O3
Molecular Weight571.98 g/mol
Exact Mass571.17
IUPAC Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)Cn1cc(NC(=O)c2c(N)nn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C25H24ClF2N9O3/c1-34-9-15-8-14(34)10-36(15)19(38)12-35-11-17(21(32-35)16-7-13(26)3-4-18(16)40-25(27)28)31-24(39)20-22(29)33-37-6-2-5-30-23(20)37/h2-7,11,14-15,25H,8-10,12H2,1H3,(H2,29,33)(H,31,39)/t14-,15-/m0/s1
InChIKeyNLIYBVONLNPQLU-GJZGRUSLSA-N
XLogP2.60
TPSA135.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.98
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522792) is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]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-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1C[C@@H]2C[C@H]1CN2C(=O)Cn1cc(NC(=O)c2c(N)nn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1.
What is the InChIKey of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NLIYBVONLNPQLU-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H24ClF2N9O3/c1-34-9-15-8-14(34)10-36(15)19(38)12-35-11-17(21(32-35)16-7-13(26)3-4-18(16)40-25(27)28)31-24(39)20-22(29)33-37-6-2-5-30-23(20)37/h2-7,11,14-15,25H,8-10,12H2,1H3,(H2,29,33)(H,31,39)/t14-,15-/m0/s1.
What are the key properties of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 571.98 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).