6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide

C22H21FN8O2 — CID 90153735

IUPAC6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2ncn[nH]2)c1OC
InChIInChI=1S/C22H21FN8O2/c1-12-7-18(26-10-15(12)23)30-19-8-17(14(9-25-19)22(32)24-2)29-16-6-4-5-13(20(16)33-3)21-27-11-28-31-21/h4-11H,1-3H3,(H,24,32)(H,27,28,31)(H2,25,26,29,30)
InChIKeyNIZZKZVVPISYHV-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.56
Rot. Bonds7

About 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide

6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide (PubChem CID 90153735) has the molecular formula C22H21FN8O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide
PubChem CID90153735
Molecular FormulaC22H21FN8O2
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC Name6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2ncn[nH]2)c1OC
InChIInChI=1S/C22H21FN8O2/c1-12-7-18(26-10-15(12)23)30-19-8-17(14(9-25-19)22(32)24-2)29-16-6-4-5-13(20(16)33-3)21-27-11-28-31-21/h4-11H,1-3H3,(H,24,32)(H,27,28,31)(H2,25,26,29,30)
InChIKeyNIZZKZVVPISYHV-UHFFFAOYSA-N
XLogP3.56
TPSA129.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide (CID 90153735) is 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2ncn[nH]2)c1OC.
What is the InChIKey of 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide?
The InChIKey is NIZZKZVVPISYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O2/c1-12-7-18(26-10-15(12)23)30-19-8-17(14(9-25-19)22(32)24-2)29-16-6-4-5-13(20(16)33-3)21-27-11-28-31-21/h4-11H,1-3H3,(H,24,32)(H,27,28,31)(H2,25,26,29,30).
What are the key properties of 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide?
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide has a molecular weight of 448.46 g/mol, XLogP of 3.56, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 90153735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).