2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C30H24F5N5O — CID 122695247

IUPAC2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCn1cc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)NCc3ccc(F)c(F)c3)cc2)c2c(N)cccc21
InChIInChI=1S/C30H24F5N5O/c1-40-16-22(27-25(36)3-2-4-26(27)40)19-8-5-17(6-9-19)13-37-28-21(12-20(15-38-28)30(33,34)35)29(41)39-14-18-7-10-23(31)24(32)11-18/h2-12,15-16H,13-14,36H2,1H3,(H,37,38)(H,39,41)
InChIKeyZXQMSUBIMXXJDZ-UHFFFAOYSA-N
MW565.55 g/mol
LogP6.66
Rot. Bonds7

About 2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide

2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 122695247) has the molecular formula C30H24F5N5O and a molecular weight of 565.55 g/mol. Its IUPAC name is 2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID122695247
Molecular FormulaC30H24F5N5O
Molecular Weight565.55 g/mol
Exact Mass565.19
IUPAC Name2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCn1cc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)NCc3ccc(F)c(F)c3)cc2)c2c(N)cccc21
InChIInChI=1S/C30H24F5N5O/c1-40-16-22(27-25(36)3-2-4-26(27)40)19-8-5-17(6-9-19)13-37-28-21(12-20(15-38-28)30(33,34)35)29(41)39-14-18-7-10-23(31)24(32)11-18/h2-12,15-16H,13-14,36H2,1H3,(H,37,38)(H,39,41)
InChIKeyZXQMSUBIMXXJDZ-UHFFFAOYSA-N
XLogP6.66
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(2-methoxyethylamino)pyrazin-2-yl]phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 123711272
2-chloro-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 86669516
5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 154476101
3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
CID 122525627
3-amino-2-chloro-N-[(3,4-difluorophenyl)methyl]benzamide
CID 115930472
2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 88852307
2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 162545812
2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide
CID 67086567
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
5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 115330327
2-amino-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 60699275
N-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134798964

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 122695247) is 2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide is Cn1cc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)NCc3ccc(F)c(F)c3)cc2)c2c(N)cccc21.
What is the InChIKey of 2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is ZXQMSUBIMXXJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F5N5O/c1-40-16-22(27-25(36)3-2-4-26(27)40)19-8-5-17(6-9-19)13-37-28-21(12-20(15-38-28)30(33,34)35)29(41)39-14-18-7-10-23(31)24(32)11-18/h2-12,15-16H,13-14,36H2,1H3,(H,37,38)(H,39,41).
What are the key properties of 2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 565.55 g/mol, XLogP of 6.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-amino-1-methylindol-3-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 122695247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).