2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone

C19H22ClF2N5O2 — CID 118522602

IUPAC2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone
SMILESCN1CCC2(C1)CN(C(=O)Cn1cc(N)c(-c3cc(Cl)ccc3OC(F)F)n1)C2
InChIInChI=1S/C19H22ClF2N5O2/c1-25-5-4-19(9-25)10-26(11-19)16(28)8-27-7-14(23)17(24-27)13-6-12(20)2-3-15(13)29-18(21)22/h2-3,6-7,18H,4-5,8-11,23H2,1H3
InChIKeyLEOMICJGULUWSJ-UHFFFAOYSA-N
MW425.87 g/mol
LogP2.55
Rot. Bonds5

About 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone

2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone (PubChem CID 118522602) has the molecular formula C19H22ClF2N5O2 and a molecular weight of 425.87 g/mol. Its IUPAC name is 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone
PubChem CID118522602
Molecular FormulaC19H22ClF2N5O2
Molecular Weight425.87 g/mol
Exact Mass425.14
IUPAC Name2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone
SMILESCN1CCC2(C1)CN(C(=O)Cn1cc(N)c(-c3cc(Cl)ccc3OC(F)F)n1)C2
InChIInChI=1S/C19H22ClF2N5O2/c1-25-5-4-19(9-25)10-26(11-19)16(28)8-27-7-14(23)17(24-27)13-6-12(20)2-3-15(13)29-18(21)22/h2-3,6-7,18H,4-5,8-11,23H2,1H3
InChIKeyLEOMICJGULUWSJ-UHFFFAOYSA-N
XLogP2.55
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone?
The IUPAC name of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone (CID 118522602) is 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone.
What is the SMILES notation for 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone?
The canonical SMILES for 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone is CN1CCC2(C1)CN(C(=O)Cn1cc(N)c(-c3cc(Cl)ccc3OC(F)F)n1)C2.
What is the InChIKey of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone?
The InChIKey is LEOMICJGULUWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N5O2/c1-25-5-4-19(9-25)10-26(11-19)16(28)8-27-7-14(23)17(24-27)13-6-12(20)2-3-15(13)29-18(21)22/h2-3,6-7,18H,4-5,8-11,23H2,1H3.
What are the key properties of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone?
2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone has a molecular weight of 425.87 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone is sourced from PubChem (CID 118522602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).