5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine

C21H21FN8O — CID 54580619

IUPAC5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine
SMILESCn1ccc(-c2cc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2F)n1
InChIInChI=1S/C21H21FN8O/c1-28-7-6-19(26-28)17-12-20(23-13-18(17)22)25-15-2-4-16(5-3-15)30-14-24-21(27-30)29-8-10-31-11-9-29/h2-7,12-14H,8-11H2,1H3,(H,23,25)
InChIKeyRNBRCKJRSHVXHY-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.78
Rot. Bonds5

About 5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine

5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine (PubChem CID 54580619) has the molecular formula C21H21FN8O and a molecular weight of 420.45 g/mol. Its IUPAC name is 5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine
PubChem CID54580619
Molecular FormulaC21H21FN8O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine
SMILESCn1ccc(-c2cc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2F)n1
InChIInChI=1S/C21H21FN8O/c1-28-7-6-19(26-28)17-12-20(23-13-18(17)22)25-15-2-4-16(5-3-15)30-14-24-21(27-30)29-8-10-31-11-9-29/h2-7,12-14H,8-11H2,1H3,(H,23,25)
InChIKeyRNBRCKJRSHVXHY-UHFFFAOYSA-N
XLogP2.78
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine?
The IUPAC name of 5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine (CID 54580619) is 5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine.
What is the SMILES notation for 5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine?
The canonical SMILES for 5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine is Cn1ccc(-c2cc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2F)n1.
What is the InChIKey of 5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine?
The InChIKey is RNBRCKJRSHVXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O/c1-28-7-6-19(26-28)17-12-20(23-13-18(17)22)25-15-2-4-16(5-3-15)30-14-24-21(27-30)29-8-10-31-11-9-29/h2-7,12-14H,8-11H2,1H3,(H,23,25).
What are the key properties of 5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine?
5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine has a molecular weight of 420.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(1-methylpyrazol-3-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 54580619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).