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Methyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate

C21H18F2N4O3 — CID 58440131

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cc2cc(NCc3cc(F)cc(F)c3)c(C(N)=O)cn2)nc1
InChIInChI=1S/C21H18F2N4O3/c1-30-21(29)13-2-3-16(25-10-13)7-17-8-19(18(11-26-17)20(24)28)27-9-12-4-14(22)6-15(23)5-12/h2-6,8,10-11H,7,9H2,1H3,(H2,24,28)(H,26,27)
InChIKeyZXDMFHJFTUDYKL-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.84
Rot. Bonds7

About Methyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate

Methyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate (PubChem CID 58440131) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is methyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound NameMethyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate
PubChem CID58440131
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Namemethyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cc2cc(NCc3cc(F)cc(F)c3)c(C(N)=O)cn2)nc1
InChIInChI=1S/C21H18F2N4O3/c1-30-21(29)13-2-3-16(25-10-13)7-17-8-19(18(11-26-17)20(24)28)27-9-12-4-14(22)6-15(23)5-12/h2-6,8,10-11H,7,9H2,1H3,(H2,24,28)(H,26,27)
InChIKeyZXDMFHJFTUDYKL-UHFFFAOYSA-N
XLogP2.84
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Methyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate?
The IUPAC name of Methyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate (CID 58440131) is methyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for Methyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for Methyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(Cc2cc(NCc3cc(F)cc(F)c3)c(C(N)=O)cn2)nc1.
What is the InChIKey of Methyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate?
The InChIKey is ZXDMFHJFTUDYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-30-21(29)13-2-3-16(25-10-13)7-17-8-19(18(11-26-17)20(24)28)27-9-12-4-14(22)6-15(23)5-12/h2-6,8,10-11H,7,9H2,1H3,(H2,24,28)(H,26,27).
What are the key properties of Methyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate?
Methyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 6-[[5-carbamoyl-4-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 58440131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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