3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid

C16H15FN2O3 — CID 77104944

IUPAC3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCOc2cc(F)ccc21
InChIInChI=1S/C16H15FN2O3/c17-11-1-2-12-10(4-6-22-15(12)7-11)8-19-14-9-18-5-3-13(14)16(20)21/h1-3,5,7,9-10,19H,4,6,8H2,(H,20,21)
InChIKeyNNTMFISWGCRTMO-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.90
Rot. Bonds4

About 3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid

3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid (PubChem CID 77104944) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid
PubChem CID77104944
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCOc2cc(F)ccc21
InChIInChI=1S/C16H15FN2O3/c17-11-1-2-12-10(4-6-22-15(12)7-11)8-19-14-9-18-5-3-13(14)16(20)21/h1-3,5,7,9-10,19H,4,6,8H2,(H,20,21)
InChIKeyNNTMFISWGCRTMO-UHFFFAOYSA-N
XLogP2.90
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Zavondemstat
CID 118597685
3-({[(1r)-6-Methoxy-1,2,3,4-Tetrahydronaphthalen-1-Yl]methyl}amino)pyridine-4-Carboxylic Acid
CID 90253505
3-[(6-Phenoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 90253472
3-[(4-Methoxybenzyl)amino]pyridine-4-carboxylic acid
CID 59699608
3-[[(1R)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
CID 145976182
US10059687, Example 4B
CID 129280099
Lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate
CID 24987183
Lithium;3-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-4-carboxylate
CID 24987532
2-[[6-(3-Ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25187280
2-[[6-(3-Ethoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25187282
2-[[6-(5-Ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25187573
2-[[6-(2-Fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847794

Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid (CID 77104944) is 3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NCC1CCOc2cc(F)ccc21.
What is the InChIKey of 3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid?
The InChIKey is NNTMFISWGCRTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c17-11-1-2-12-10(4-6-22-15(12)7-11)8-19-14-9-18-5-3-13(14)16(20)21/h1-3,5,7,9-10,19H,4,6,8H2,(H,20,21).
What are the key properties of 3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid?
3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 77104944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).