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

C29H34F2N6O3 — CID 171109183

IUPACN-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
SMILESCOCn1cc(-c2cc(-c3cnn(C(F)F)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)cn1
InChIInChI=1S/C29H34F2N6O3/c1-19-6-7-26(40-9-8-35(3)4)13-27(19)28(38)34-20(2)21-10-22(24-14-32-36(16-24)18-39-5)12-23(11-21)25-15-33-37(17-25)29(30)31/h6-7,10-17,20,29H,8-9,18H2,1-5H3,(H,34,38)/t20-/m1/s1
InChIKeyLIRIQAQUTUHLJH-HXUWFJFHSA-N
MW552.63 g/mol
LogP5.15
Rot. Bonds12

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

N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide (PubChem CID 171109183) has the molecular formula C29H34F2N6O3 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
PubChem CID171109183
Molecular FormulaC29H34F2N6O3
Molecular Weight552.63 g/mol
Exact Mass552.27
IUPAC NameN-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
SMILESCOCn1cc(-c2cc(-c3cnn(C(F)F)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)cn1
InChIInChI=1S/C29H34F2N6O3/c1-19-6-7-26(40-9-8-35(3)4)13-27(19)28(38)34-20(2)21-10-22(24-14-32-36(16-24)18-39-5)12-23(11-21)25-15-33-37(17-25)29(30)31/h6-7,10-17,20,29H,8-9,18H2,1-5H3,(H,34,38)/t20-/m1/s1
InChIKeyLIRIQAQUTUHLJH-HXUWFJFHSA-N
XLogP5.15
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-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-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide (CID 171109183) is N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-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-(methoxymethyl)pyrazol-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-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide is COCn1cc(-c2cc(-c3cnn(C(F)F)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)cn1.
What is the InChIKey of N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?
The InChIKey is LIRIQAQUTUHLJH-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H34F2N6O3/c1-19-6-7-26(40-9-8-35(3)4)13-27(19)28(38)34-20(2)21-10-22(24-14-32-36(16-24)18-39-5)12-23(11-21)25-15-33-37(17-25)29(30)31/h6-7,10-17,20,29H,8-9,18H2,1-5H3,(H,34,38)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?
N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide has a molecular weight of 552.63 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide is sourced from PubChem (CID 171109183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).