N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

C29H26F5N5O — CID 146455703

IUPACN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)c(F)c(-c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C29H26F5N5O/c1-16-7-8-36-24(11-16)26(18-3-4-18)37-27(40)22-13-17(15-39-10-9-38(2)28(39)35)12-21(25(22)31)20-6-5-19(30)14-23(20)29(32,33)34/h5-14,18,26,35H,3-4,15H2,1-2H3,(H,37,40)/b35-28+
InChIKeyXMSBMGGMBZIKEW-AWQADKOQSA-N
MW555.55 g/mol
LogP5.90
Rot. Bonds7

About N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146455703) has the molecular formula C29H26F5N5O and a molecular weight of 555.55 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID146455703
Molecular FormulaC29H26F5N5O
Molecular Weight555.55 g/mol
Exact Mass555.21
IUPAC NameN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)c(F)c(-c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C29H26F5N5O/c1-16-7-8-36-24(11-16)26(18-3-4-18)37-27(40)22-13-17(15-39-10-9-38(2)28(39)35)12-21(25(22)31)20-6-5-19(30)14-23(20)29(32,33)34/h5-14,18,26,35H,3-4,15H2,1-2H3,(H,37,40)/b35-28+
InChIKeyXMSBMGGMBZIKEW-AWQADKOQSA-N
XLogP5.90
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one
CID 46830239
(S)-N-(1-(Pyridin-2-YL)ethyl)-5-(4-(trifluoromethyl)phenyl)-2-naphthamide
CID 146909371
4-fluoro-N-[(1R)-2,2,2-trifluoro-1-[4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]ethyl]benzamide
CID 145977793
5-(4-Fluoro-phenyl)-7-methyl-8-oxo-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid 3,5-bis-trifluoromethyl-benzylamide
CID 10414428
7-(2-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)ethyl)-N-methylisoquinoline-3-carboxamide
CID 11407870
7-(2-(3-(4-fluoro-3-(trifluoromethyl)phenyl)ureido)ethyl)-N-methylisoquinoline-3-carboxamide
CID 11419121
2-Amino-5-(2',5'-difluoro-1,1'-biphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one
CID 11990754
2-Amino-5-[3-(3,5-difluorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one
CID 15951484
N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]benzamide
CID 71502347
5-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-N-methylpyridine-2-carboxamide
CID 122180067
4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpyridine-2-carboxamide
CID 122180068
US10807959, Example 38
CID 146370715

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146455703) is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)c(F)c(-c2ccc(F)cc2C(F)(F)F)c1.
What is the InChIKey of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is XMSBMGGMBZIKEW-AWQADKOQSA-N. The full InChI is InChI=1S/C29H26F5N5O/c1-16-7-8-36-24(11-16)26(18-3-4-18)37-27(40)22-13-17(15-39-10-9-38(2)28(39)35)12-21(25(22)31)20-6-5-19(30)14-23(20)29(32,33)34/h5-14,18,26,35H,3-4,15H2,1-2H3,(H,37,40)/b35-28+.
What are the key properties of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 555.55 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146455703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).