3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide

C25H26FN5O2 — CID 146370819

IUPAC3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
SMILESCOc1ccnc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)nc3C)c2)c1
InChIInChI=1S/C25H26FN5O2/c1-16-22(5-6-23(26)31-16)18-10-17(14-29-24-4-3-8-28-24)11-19(12-18)25(32)30-15-20-13-21(33-2)7-9-27-20/h5-7,9-13H,3-4,8,14-15H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyLJVLMQXCMQJBFX-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.81
Rot. Bonds7

About 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide

3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide (PubChem CID 146370819) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
PubChem CID146370819
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
SMILESCOc1ccnc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)nc3C)c2)c1
InChIInChI=1S/C25H26FN5O2/c1-16-22(5-6-23(26)31-16)18-10-17(14-29-24-4-3-8-28-24)11-19(12-18)25(32)30-15-20-13-21(33-2)7-9-27-20/h5-7,9-13H,3-4,8,14-15H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyLJVLMQXCMQJBFX-UHFFFAOYSA-N
XLogP3.81
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The IUPAC name of 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide (CID 146370819) is 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide is COc1ccnc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)nc3C)c2)c1.
What is the InChIKey of 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The InChIKey is LJVLMQXCMQJBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-16-22(5-6-23(26)31-16)18-10-17(14-29-24-4-3-8-28-24)11-19(12-18)25(32)30-15-20-13-21(33-2)7-9-27-20/h5-7,9-13H,3-4,8,14-15H2,1-2H3,(H,28,29)(H,30,32).
What are the key properties of 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide has a molecular weight of 447.51 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 146370819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).