2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide

C19H20ClFN6O2 — CID 54588991

IUPAC2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide
SMILESCCn1nc(C)cc1Nc1cc(Nc2c(F)cccc2C(=O)NOC)c(Cl)cn1
InChIInChI=1S/C19H20ClFN6O2/c1-4-27-17(8-11(2)25-27)24-16-9-15(13(20)10-22-16)23-18-12(19(28)26-29-3)6-5-7-14(18)21/h5-10H,4H2,1-3H3,(H,26,28)(H2,22,23,24)
InChIKeyHJIYMYDJTMPDBC-UHFFFAOYSA-N
MW418.86 g/mol
LogP4.18
Rot. Bonds7

About 2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide

2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide (PubChem CID 54588991) has the molecular formula C19H20ClFN6O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide
PubChem CID54588991
Molecular FormulaC19H20ClFN6O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC Name2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide
SMILESCCn1nc(C)cc1Nc1cc(Nc2c(F)cccc2C(=O)NOC)c(Cl)cn1
InChIInChI=1S/C19H20ClFN6O2/c1-4-27-17(8-11(2)25-27)24-16-9-15(13(20)10-22-16)23-18-12(19(28)26-29-3)6-5-7-14(18)21/h5-10H,4H2,1-3H3,(H,26,28)(H2,22,23,24)
InChIKeyHJIYMYDJTMPDBC-UHFFFAOYSA-N
XLogP4.18
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide?
The IUPAC name of 2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide (CID 54588991) is 2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide is CCn1nc(C)cc1Nc1cc(Nc2c(F)cccc2C(=O)NOC)c(Cl)cn1.
What is the InChIKey of 2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide?
The InChIKey is HJIYMYDJTMPDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O2/c1-4-27-17(8-11(2)25-27)24-16-9-15(13(20)10-22-16)23-18-12(19(28)26-29-3)6-5-7-14(18)21/h5-10H,4H2,1-3H3,(H,26,28)(H2,22,23,24).
What are the key properties of 2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide?
2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide has a molecular weight of 418.86 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-3-fluoro-N-methoxybenzamide is sourced from PubChem (CID 54588991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).