methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate

C27H22FN5O4 — CID 71283511

IUPACmethyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)nc1
InChIInChI=1S/C27H22FN5O4/c1-37-27(36)19-7-8-24(31-14-19)26(35)32-20-4-2-3-16(11-20)21-12-17(5-6-18(21)13-29)25(34)33-23-9-10-30-15-22(23)28/h2-12,14-15H,13,29H2,1H3,(H,32,35)(H,30,33,34)
InChIKeyJDZQFMQRFRLCBT-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.03
Rot. Bonds7

About methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate

methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 71283511) has the molecular formula C27H22FN5O4 and a molecular weight of 499.50 g/mol. Its IUPAC name is methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate
PubChem CID71283511
Molecular FormulaC27H22FN5O4
Molecular Weight499.50 g/mol
Exact Mass499.17
IUPAC Namemethyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)nc1
InChIInChI=1S/C27H22FN5O4/c1-37-27(36)19-7-8-24(31-14-19)26(35)32-20-4-2-3-16(11-20)21-12-17(5-6-18(21)13-29)25(34)33-23-9-10-30-15-22(23)28/h2-12,14-15H,13,29H2,1H3,(H,32,35)(H,30,33,34)
InChIKeyJDZQFMQRFRLCBT-UHFFFAOYSA-N
XLogP4.03
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate (CID 71283511) is methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)nc1.
What is the InChIKey of methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is JDZQFMQRFRLCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O4/c1-37-27(36)19-7-8-24(31-14-19)26(35)32-20-4-2-3-16(11-20)21-12-17(5-6-18(21)13-29)25(34)33-23-9-10-30-15-22(23)28/h2-12,14-15H,13,29H2,1H3,(H,32,35)(H,30,33,34).
What are the key properties of methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 499.50 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 71283511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).