N-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline

C25H27FN6 — CID 139448896

IUPACN-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline
SMILESC=C(Nc1cccc(CC2CCNCC2)c1)c1n[nH]c2cc(F)c(-c3cnn(C)c3)cc12
InChIInChI=1S/C25H27FN6/c1-16(29-20-5-3-4-18(11-20)10-17-6-8-27-9-7-17)25-22-12-21(19-14-28-32(2)15-19)23(26)13-24(22)30-31-25/h3-5,11-15,17,27,29H,1,6-10H2,2H3,(H,30,31)
InChIKeyNVSITRZJFJXMOG-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.73
Rot. Bonds6

About N-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline

N-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline (PubChem CID 139448896) has the molecular formula C25H27FN6 and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline.

Molecular Properties

Compound NameN-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline
PubChem CID139448896
Molecular FormulaC25H27FN6
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC NameN-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline
SMILESC=C(Nc1cccc(CC2CCNCC2)c1)c1n[nH]c2cc(F)c(-c3cnn(C)c3)cc12
InChIInChI=1S/C25H27FN6/c1-16(29-20-5-3-4-18(11-20)10-17-6-8-27-9-7-17)25-22-12-21(19-14-28-32(2)15-19)23(26)13-24(22)30-31-25/h3-5,11-15,17,27,29H,1,6-10H2,2H3,(H,30,31)
InChIKeyNVSITRZJFJXMOG-UHFFFAOYSA-N
XLogP4.73
TPSA70.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline?
The IUPAC name of N-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline (CID 139448896) is N-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline.
What is the SMILES notation for N-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline?
The canonical SMILES for N-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline is C=C(Nc1cccc(CC2CCNCC2)c1)c1n[nH]c2cc(F)c(-c3cnn(C)c3)cc12.
What is the InChIKey of N-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline?
The InChIKey is NVSITRZJFJXMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6/c1-16(29-20-5-3-4-18(11-20)10-17-6-8-27-9-7-17)25-22-12-21(19-14-28-32(2)15-19)23(26)13-24(22)30-31-25/h3-5,11-15,17,27,29H,1,6-10H2,2H3,(H,30,31).
What are the key properties of N-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline?
N-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline has a molecular weight of 430.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenyl]-3-(piperidin-4-ylmethyl)aniline is sourced from PubChem (CID 139448896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).