N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide

C28H32F2N6O2 — CID 171109185

IUPACN-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
SMILESCc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C(F)F)c2)c1
InChIInChI=1S/C28H32F2N6O2/c1-18-6-7-25(38-9-8-34(3)4)13-26(18)27(37)33-19(2)20-10-21(23-14-31-35(5)16-23)12-22(11-20)24-15-32-36(17-24)28(29)30/h6-7,10-17,19,28H,8-9H2,1-5H3,(H,33,37)/t19-/m1/s1
InChIKeyRPSOBHALDUJHHY-LJQANCHMSA-N
MW522.60 g/mol
LogP5.09
Rot. Bonds10

About N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide

N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide (PubChem CID 171109185) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
PubChem CID171109185
Molecular FormulaC28H32F2N6O2
Molecular Weight522.60 g/mol
Exact Mass522.26
IUPAC NameN-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
SMILESCc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C(F)F)c2)c1
InChIInChI=1S/C28H32F2N6O2/c1-18-6-7-25(38-9-8-34(3)4)13-26(18)27(37)33-19(2)20-10-21(23-14-31-35(5)16-23)12-22(11-20)24-15-32-36(17-24)28(29)30/h6-7,10-17,19,28H,8-9H2,1-5H3,(H,33,37)/t19-/m1/s1
InChIKeyRPSOBHALDUJHHY-LJQANCHMSA-N
XLogP5.09
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?
The IUPAC name of N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide (CID 171109185) is N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide is Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C(F)F)c2)c1.
What is the InChIKey of N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?
The InChIKey is RPSOBHALDUJHHY-LJQANCHMSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-18-6-7-25(38-9-8-34(3)4)13-26(18)27(37)33-19(2)20-10-21(23-14-31-35(5)16-23)12-22(11-20)24-15-32-36(17-24)28(29)30/h6-7,10-17,19,28H,8-9H2,1-5H3,(H,33,37)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?
N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide has a molecular weight of 522.60 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide is sourced from PubChem (CID 171109185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).