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

C20H22FN5O2 — CID 67776577

IUPAC[1-[1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl]cyclopropyl]carbamic acid
SMILESCCC(Nc1nc(Nc2ccc(C)cc2)c(C#N)cc1F)C1(NC(=O)O)CC1
InChIInChI=1S/C20H22FN5O2/c1-3-16(20(8-9-20)26-19(27)28)24-18-15(21)10-13(11-22)17(25-18)23-14-6-4-12(2)5-7-14/h4-7,10,16,26H,3,8-9H2,1-2H3,(H,27,28)(H2,23,24,25)
InChIKeyKHZSCULGBHZWTK-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.14
Rot. Bonds7

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

[1-[1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl]cyclopropyl]carbamic acid (PubChem CID 67776577) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is [1-[1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl]cyclopropyl]carbamic acid.

Molecular Properties

Compound Name[1-[1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl]cyclopropyl]carbamic acid
PubChem CID67776577
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name[1-[1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl]cyclopropyl]carbamic acid
SMILESCCC(Nc1nc(Nc2ccc(C)cc2)c(C#N)cc1F)C1(NC(=O)O)CC1
InChIInChI=1S/C20H22FN5O2/c1-3-16(20(8-9-20)26-19(27)28)24-18-15(21)10-13(11-22)17(25-18)23-14-6-4-12(2)5-7-14/h4-7,10,16,26H,3,8-9H2,1-2H3,(H,27,28)(H2,23,24,25)
InChIKeyKHZSCULGBHZWTK-UHFFFAOYSA-N
XLogP4.14
TPSA110.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl]cyclopropyl]carbamic acid?
The IUPAC name of [1-[1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl]cyclopropyl]carbamic acid (CID 67776577) is [1-[1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl]cyclopropyl]carbamic acid.
What is the SMILES notation for [1-[1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl]cyclopropyl]carbamic acid?
The canonical SMILES for [1-[1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl]cyclopropyl]carbamic acid is CCC(Nc1nc(Nc2ccc(C)cc2)c(C#N)cc1F)C1(NC(=O)O)CC1.
What is the InChIKey of [1-[1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl]cyclopropyl]carbamic acid?
The InChIKey is KHZSCULGBHZWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-3-16(20(8-9-20)26-19(27)28)24-18-15(21)10-13(11-22)17(25-18)23-14-6-4-12(2)5-7-14/h4-7,10,16,26H,3,8-9H2,1-2H3,(H,27,28)(H2,23,24,25).
What are the key properties of [1-[1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl]cyclopropyl]carbamic acid?
[1-[1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl]cyclopropyl]carbamic acid has a molecular weight of 383.43 g/mol, XLogP of 4.14, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]propyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 67776577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).