N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide

C28H25F5N6O2 — CID 123711272

IUPACN-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOCCNc1cnc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)NCc3ccc(F)c(F)c3)cc2)cn1
InChIInChI=1S/C28H25F5N6O2/c1-41-9-8-34-25-16-35-24(15-36-25)19-5-2-17(3-6-19)12-37-26-21(11-20(14-38-26)28(31,32)33)27(40)39-13-18-4-7-22(29)23(30)10-18/h2-7,10-11,14-16H,8-9,12-13H2,1H3,(H,34,36)(H,37,38)(H,39,40)
InChIKeyWDRRWMPKKQHGRK-UHFFFAOYSA-N
MW572.54 g/mol
LogP5.44
Rot. Bonds11

About N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 123711272) has the molecular formula C28H25F5N6O2 and a molecular weight of 572.54 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID123711272
Molecular FormulaC28H25F5N6O2
Molecular Weight572.54 g/mol
Exact Mass572.20
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOCCNc1cnc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)NCc3ccc(F)c(F)c3)cc2)cn1
InChIInChI=1S/C28H25F5N6O2/c1-41-9-8-34-25-16-35-24(15-36-25)19-5-2-17(3-6-19)12-37-26-21(11-20(14-38-26)28(31,32)33)27(40)39-13-18-4-7-22(29)23(30)10-18/h2-7,10-11,14-16H,8-9,12-13H2,1H3,(H,34,36)(H,37,38)(H,39,40)
InChIKeyWDRRWMPKKQHGRK-UHFFFAOYSA-N
XLogP5.44
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 122695247
2-chloro-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 86669516
2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 176531146
N-benzyl-6-(2-methoxyethylamino)pyridine-3-carboxamide
CID 109152863
N-[(3,4-difluorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
CID 22142708
6-[2-(3,4-difluorophenoxy)ethylamino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 155947426
5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 77223682
2-fluoro-N-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 82991096
N-(2-methoxyethyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 83038922
N-[(3,4-difluorophenyl)methyl]-2-(prop-2-ynylamino)pyridine-3-carboxamide
CID 86669490
N-[(4-fluorophenyl)methyl]-5-[2-(4-methoxyphenoxy)ethylamino]pyrazine-2-carboxamide
CID 109281571
N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide
CID 141112044

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 123711272) is N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide is COCCNc1cnc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)NCc3ccc(F)c(F)c3)cc2)cn1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is WDRRWMPKKQHGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N6O2/c1-41-9-8-34-25-16-35-24(15-36-25)19-5-2-17(3-6-19)12-37-26-21(11-20(14-38-26)28(31,32)33)27(40)39-13-18-4-7-22(29)23(30)10-18/h2-7,10-11,14-16H,8-9,12-13H2,1H3,(H,34,36)(H,37,38)(H,39,40).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 572.54 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 123711272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).