2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide

C21H21ClFN5O2 — CID 118064064

IUPAC2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide
SMILESCC(C)(C)COc1cc(F)ncc1NC(=O)c1ccnc(Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C21H21ClFN5O2/c1-21(2,3)12-30-16-9-17(23)25-11-15(16)27-20(29)13-6-7-24-19(8-13)28-18-5-4-14(22)10-26-18/h4-11H,12H2,1-3H3,(H,27,29)(H,24,26,28)
InChIKeyRKXNNQRAXXRFAZ-UHFFFAOYSA-N
MW429.88 g/mol
LogP5.08
Rot. Bonds6

About 2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide

2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 118064064) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide
PubChem CID118064064
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC Name2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide
SMILESCC(C)(C)COc1cc(F)ncc1NC(=O)c1ccnc(Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C21H21ClFN5O2/c1-21(2,3)12-30-16-9-17(23)25-11-15(16)27-20(29)13-6-7-24-19(8-13)28-18-5-4-14(22)10-26-18/h4-11H,12H2,1-3H3,(H,27,29)(H,24,26,28)
InChIKeyRKXNNQRAXXRFAZ-UHFFFAOYSA-N
XLogP5.08
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.88
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide (CID 118064064) is 2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide is CC(C)(C)COc1cc(F)ncc1NC(=O)c1ccnc(Nc2ccc(Cl)cn2)c1.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is RKXNNQRAXXRFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-21(2,3)12-30-16-9-17(23)25-11-15(16)27-20(29)13-6-7-24-19(8-13)28-18-5-4-14(22)10-26-18/h4-11H,12H2,1-3H3,(H,27,29)(H,24,26,28).
What are the key properties of 2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide?
2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 429.88 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyridinyl)amino]-N-[4-(2,2-dimethylpropoxy)-6-fluoro-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 118064064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).