6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde

C20H19F2N5O — CID 86620610

IUPAC6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde
SMILESC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1C=O)c1ccc(F)cc1
InChIInChI=1S/C20H19F2N5O/c1-11(12-4-6-15(21)7-5-12)23-19-14(10-28)8-16(22)20(25-19)24-18-9-17(26-27-18)13-2-3-13/h4-11,13H,2-3H2,1H3,(H3,23,24,25,26,27)/t11-/m0/s1
InChIKeyTXPYEINDUOQMEX-NSHDSACASA-N
MW383.40 g/mol
LogP4.69
Rot. Bonds7

About 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde

6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde (PubChem CID 86620610) has the molecular formula C20H19F2N5O and a molecular weight of 383.40 g/mol. Its IUPAC name is 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde
PubChem CID86620610
Molecular FormulaC20H19F2N5O
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Name6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde
SMILESC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1C=O)c1ccc(F)cc1
InChIInChI=1S/C20H19F2N5O/c1-11(12-4-6-15(21)7-5-12)23-19-14(10-28)8-16(22)20(25-19)24-18-9-17(26-27-18)13-2-3-13/h4-11,13H,2-3H2,1H3,(H3,23,24,25,26,27)/t11-/m0/s1
InChIKeyTXPYEINDUOQMEX-NSHDSACASA-N
XLogP4.69
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde?
The IUPAC name of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde (CID 86620610) is 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde?
The canonical SMILES for 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde is C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1C=O)c1ccc(F)cc1.
What is the InChIKey of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde?
The InChIKey is TXPYEINDUOQMEX-NSHDSACASA-N. The full InChI is InChI=1S/C20H19F2N5O/c1-11(12-4-6-15(21)7-5-12)23-19-14(10-28)8-16(22)20(25-19)24-18-9-17(26-27-18)13-2-3-13/h4-11,13H,2-3H2,1H3,(H3,23,24,25,26,27)/t11-/m0/s1.
What are the key properties of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde?
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde has a molecular weight of 383.40 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde is sourced from PubChem (CID 86620610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).