N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide

C26H27ClF3N3O3 — CID 162596443

IUPACN-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCc2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(F)F
InChIInChI=1S/C26H27ClF3N3O3/c1-26(2,31)17-12-18(33-21(13-17)15-4-6-20(28)19(27)10-15)8-9-32-25(34)16-5-7-22(23(11-16)35-3)36-14-24(29)30/h4-7,10-13,24H,8-9,14,31H2,1-3H3,(H,32,34)
InChIKeyBGPIBFKSABEUPT-UHFFFAOYSA-N
MW521.97 g/mol
LogP5.36
Rot. Bonds10

About N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide

N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide (PubChem CID 162596443) has the molecular formula C26H27ClF3N3O3 and a molecular weight of 521.97 g/mol. Its IUPAC name is N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide
PubChem CID162596443
Molecular FormulaC26H27ClF3N3O3
Molecular Weight521.97 g/mol
Exact Mass521.17
IUPAC NameN-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCc2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(F)F
InChIInChI=1S/C26H27ClF3N3O3/c1-26(2,31)17-12-18(33-21(13-17)15-4-6-20(28)19(27)10-15)8-9-32-25(34)16-5-7-22(23(11-16)35-3)36-14-24(29)30/h4-7,10-13,24H,8-9,14,31H2,1-3H3,(H,32,34)
InChIKeyBGPIBFKSABEUPT-UHFFFAOYSA-N
XLogP5.36
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.97
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 139444089
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide
CID 139444282
N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide
CID 134323518
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 159834871
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide
CID 90062071
2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide
CID 159096742
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 162133384
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 161416959
N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 144795788
N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 134323502
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 160551131
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 144796021

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide (CID 162596443) is N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCCc2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(F)F.
What is the InChIKey of N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide?
The InChIKey is BGPIBFKSABEUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O3/c1-26(2,31)17-12-18(33-21(13-17)15-4-6-20(28)19(27)10-15)8-9-32-25(34)16-5-7-22(23(11-16)35-3)36-14-24(29)30/h4-7,10-13,24H,8-9,14,31H2,1-3H3,(H,32,34).
What are the key properties of N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide?
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide has a molecular weight of 521.97 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide is sourced from PubChem (CID 162596443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).