2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide

C27H30FN3O2 — CID 126629343

IUPAC2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(-c3ccccc3CN(C)C)cnc2OCC2CC2)cc1F
InChIInChI=1S/C27H30FN3O2/c1-18-8-9-20(12-25(18)28)14-29-26(32)24-13-22(15-30-27(24)33-17-19-10-11-19)23-7-5-4-6-21(23)16-31(2)3/h4-9,12-13,15,19H,10-11,14,16-17H2,1-3H3,(H,29,32)
InChIKeyIXASVBCTBHBGMP-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.98
Rot. Bonds9

About 2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide

2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide (PubChem CID 126629343) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide
PubChem CID126629343
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(-c3ccccc3CN(C)C)cnc2OCC2CC2)cc1F
InChIInChI=1S/C27H30FN3O2/c1-18-8-9-20(12-25(18)28)14-29-26(32)24-13-22(15-30-27(24)33-17-19-10-11-19)23-7-5-4-6-21(23)16-31(2)3/h4-9,12-13,15,19H,10-11,14,16-17H2,1-3H3,(H,29,32)
InChIKeyIXASVBCTBHBGMP-UHFFFAOYSA-N
XLogP4.98
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-(2-hydroxyethyl)phenyl]pyridine-3-carboxamide
CID 118335978
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)thiophen-2-yl]pyridine-3-carboxamide
CID 126629309
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 118335951
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-4-pyridinyl]benzamide
CID 126629287
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1H-pyrazol-5-yl]benzamide
CID 126629310
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide
CID 126629290
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzamide
CID 126629314
[2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate;[2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-aminopropanoate;[2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2R)-2-amino-3-sulfanylpropanoate;2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[1-hydroxy-3-(hydroxymethyl)pyridin-1-ium-2-yl]benzamide;2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide;2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 162224453
2-(cyclopropylmethoxy)-N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide
CID 126629419
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-1H-pyrazol-5-yl]benzamide
CID 118336186
2,4-difluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
CID 34485300
2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]-N-[(3-methylphenyl)methyl]benzamide
CID 126629412

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide (CID 126629343) is 2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide is Cc1ccc(CNC(=O)c2cc(-c3ccccc3CN(C)C)cnc2OCC2CC2)cc1F.
What is the InChIKey of 2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is IXASVBCTBHBGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-18-8-9-20(12-25(18)28)14-29-26(32)24-13-22(15-30-27(24)33-17-19-10-11-19)23-7-5-4-6-21(23)16-31(2)3/h4-9,12-13,15,19H,10-11,14,16-17H2,1-3H3,(H,29,32).
What are the key properties of 2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide?
2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 447.55 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-5-[2-[(dimethylamino)methyl]phenyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 126629343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).