N-[(S)-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 146455702

IUPACN-[(S)-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)N[C@H](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+/t26-/m0/s1
InChIKeyXMSBMGGMBZIKEW-FUQJIRIXSA-N
MW555.55 g/mol
LogP5.90
Rot. Bonds7

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

N-[(S)-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 146455702) has the molecular formula C29H26F5N5O and a molecular weight of 555.55 g/mol. Its IUPAC name is N-[(S)-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-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID146455702
Molecular FormulaC29H26F5N5O
Molecular Weight555.55 g/mol
Exact Mass555.21
IUPAC NameN-[(S)-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)N[C@H](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+/t26-/m0/s1
InChIKeyXMSBMGGMBZIKEW-FUQJIRIXSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-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-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146455702) is N-[(S)-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-[(S)-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-[(S)-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)N[C@H](c2cc(C)ccn2)C2CC2)c(F)c(-c2ccc(F)cc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-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-FUQJIRIXSA-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+/t26-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[(S)-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-[(S)-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 146455702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).