methyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate

C22H20N4O3 — CID 133053880

IUPACmethyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)Nc3ccc(C4(N)CC4)cc3)ccn2)c1
InChIInChI=1S/C22H20N4O3/c1-29-21(28)15-7-11-25-19(13-15)18-12-14(6-10-24-18)20(27)26-17-4-2-16(3-5-17)22(23)8-9-22/h2-7,10-13H,8-9,23H2,1H3,(H,26,27)
InChIKeyZNZRKTDISKQXSK-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.13
Rot. Bonds5

About methyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate

methyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate (PubChem CID 133053880) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is methyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate
PubChem CID133053880
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Namemethyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)Nc3ccc(C4(N)CC4)cc3)ccn2)c1
InChIInChI=1S/C22H20N4O3/c1-29-21(28)15-7-11-25-19(13-15)18-12-14(6-10-24-18)20(27)26-17-4-2-16(3-5-17)22(23)8-9-22/h2-7,10-13H,8-9,23H2,1H3,(H,26,27)
InChIKeyZNZRKTDISKQXSK-UHFFFAOYSA-N
XLogP3.13
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate (CID 133053880) is methyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cc(C(=O)Nc3ccc(C4(N)CC4)cc3)ccn2)c1.
What is the InChIKey of methyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate?
The InChIKey is ZNZRKTDISKQXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-29-21(28)15-7-11-25-19(13-15)18-12-14(6-10-24-18)20(27)26-17-4-2-16(3-5-17)22(23)8-9-22/h2-7,10-13H,8-9,23H2,1H3,(H,26,27).
What are the key properties of methyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate?
methyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 133053880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).