1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid

C20H22FN5O2 — CID 67508263

IUPAC1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid
SMILESCCC(Nc1nc(Nc2ccc(C)cc2)c(C#N)cc1F)N(C(=O)O)C1CC1
InChIInChI=1S/C20H22FN5O2/c1-3-17(26(20(27)28)15-8-9-15)24-19-16(21)10-13(11-22)18(25-19)23-14-6-4-12(2)5-7-14/h4-7,10,15,17H,3,8-9H2,1-2H3,(H,27,28)(H2,23,24,25)
InChIKeyUAZOXCNETIXMGO-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.43
Rot. Bonds7

About 1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid

1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid (PubChem CID 67508263) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid.

Molecular Properties

Compound Name1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid
PubChem CID67508263
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid
SMILESCCC(Nc1nc(Nc2ccc(C)cc2)c(C#N)cc1F)N(C(=O)O)C1CC1
InChIInChI=1S/C20H22FN5O2/c1-3-17(26(20(27)28)15-8-9-15)24-19-16(21)10-13(11-22)18(25-19)23-14-6-4-12(2)5-7-14/h4-7,10,15,17H,3,8-9H2,1-2H3,(H,27,28)(H2,23,24,25)
InChIKeyUAZOXCNETIXMGO-UHFFFAOYSA-N
XLogP4.43
TPSA101.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid?
The IUPAC name of 1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid (CID 67508263) is 1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid.
What is the SMILES notation for 1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid?
The canonical SMILES for 1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid is CCC(Nc1nc(Nc2ccc(C)cc2)c(C#N)cc1F)N(C(=O)O)C1CC1.
What is the InChIKey of 1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid?
The InChIKey is UAZOXCNETIXMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-3-17(26(20(27)28)15-8-9-15)24-19-16(21)10-13(11-22)18(25-19)23-14-6-4-12(2)5-7-14/h4-7,10,15,17H,3,8-9H2,1-2H3,(H,27,28)(H2,23,24,25).
What are the key properties of 1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid?
1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid has a molecular weight of 383.43 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid is sourced from PubChem (CID 67508263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).