N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide

C28H26F4N6O — CID 146455715

IUPACN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)nc(-c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C28H26F4N6O/c1-16-7-8-34-23(11-16)25(18-3-4-18)36-26(39)24-13-17(15-38-10-9-37(2)27(38)33)12-22(35-24)20-6-5-19(29)14-21(20)28(30,31)32/h5-14,18,25,33H,3-4,15H2,1-2H3,(H,36,39)/b33-27+
InChIKeyUBHBQORFVWTUQH-MUGXBBEHSA-N
MW538.55 g/mol
LogP5.16
Rot. Bonds7

About N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide

N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide (PubChem CID 146455715) has the molecular formula C28H26F4N6O and a molecular weight of 538.55 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
PubChem CID146455715
Molecular FormulaC28H26F4N6O
Molecular Weight538.55 g/mol
Exact Mass538.21
IUPAC NameN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)nc(-c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C28H26F4N6O/c1-16-7-8-34-23(11-16)25(18-3-4-18)36-26(39)24-13-17(15-38-10-9-37(2)27(38)33)12-22(35-24)20-6-5-19(29)14-21(20)28(30,31)32/h5-14,18,25,33H,3-4,15H2,1-2H3,(H,36,39)/b33-27+
InChIKeyUBHBQORFVWTUQH-MUGXBBEHSA-N
XLogP5.16
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide (CID 146455715) is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)nc(-c2ccc(F)cc2C(F)(F)F)c1.
What is the InChIKey of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The InChIKey is UBHBQORFVWTUQH-MUGXBBEHSA-N. The full InChI is InChI=1S/C28H26F4N6O/c1-16-7-8-34-23(11-16)25(18-3-4-18)36-26(39)24-13-17(15-38-10-9-37(2)27(38)33)12-22(35-24)20-6-5-19(29)14-21(20)28(30,31)32/h5-14,18,25,33H,3-4,15H2,1-2H3,(H,36,39)/b33-27+.
What are the key properties of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide has a molecular weight of 538.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[(2-imino-3-methylimidazol-1-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 146455715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).