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

C20H22FN5O2 — CID 67508264

IUPAC3-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid
SMILESCc1ccc(Nc2nc(NCCCN(C(=O)O)C3CC3)c(F)cc2C#N)cc1
InChIInChI=1S/C20H22FN5O2/c1-13-3-5-15(6-4-13)24-18-14(12-22)11-17(21)19(25-18)23-9-2-10-26(20(27)28)16-7-8-16/h3-6,11,16H,2,7-10H2,1H3,(H,27,28)(H2,23,24,25)
InChIKeyZYXNTUTZEIVWHD-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.09
Rot. Bonds8

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

3-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid (PubChem CID 67508264) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid.

Molecular Properties

Compound Name3-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid
PubChem CID67508264
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name3-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid
SMILESCc1ccc(Nc2nc(NCCCN(C(=O)O)C3CC3)c(F)cc2C#N)cc1
InChIInChI=1S/C20H22FN5O2/c1-13-3-5-15(6-4-13)24-18-14(12-22)11-17(21)19(25-18)23-9-2-10-26(20(27)28)16-7-8-16/h3-6,11,16H,2,7-10H2,1H3,(H,27,28)(H2,23,24,25)
InChIKeyZYXNTUTZEIVWHD-UHFFFAOYSA-N
XLogP4.09
TPSA101.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid?
The IUPAC name of 3-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid (CID 67508264) is 3-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid.
What is the SMILES notation for 3-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid?
The canonical SMILES for 3-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid is Cc1ccc(Nc2nc(NCCCN(C(=O)O)C3CC3)c(F)cc2C#N)cc1.
What is the InChIKey of 3-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid?
The InChIKey is ZYXNTUTZEIVWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-13-3-5-15(6-4-13)24-18-14(12-22)11-17(21)19(25-18)23-9-2-10-26(20(27)28)16-7-8-16/h3-6,11,16H,2,7-10H2,1H3,(H,27,28)(H2,23,24,25).
What are the key properties of 3-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid?
3-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid has a molecular weight of 383.43 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl-cyclopropylcarbamic acid is sourced from PubChem (CID 67508264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).