1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one

C26H25FN4O — CID 11704628

IUPAC1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one
SMILESCc1nn(-c2cccc(CN)c2)c2c(F)c(-c3ccc(N4CCCCC4=O)cc3)ccc12
InChIInChI=1S/C26H25FN4O/c1-17-22-12-13-23(19-8-10-20(11-9-19)30-14-3-2-7-24(30)32)25(27)26(22)31(29-17)21-6-4-5-18(15-21)16-28/h4-6,8-13,15H,2-3,7,14,16,28H2,1H3
InChIKeySQBDNZQCKOXVTI-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.12
Rot. Bonds4

About 1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one

1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one (PubChem CID 11704628) has the molecular formula C26H25FN4O and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one
PubChem CID11704628
Molecular FormulaC26H25FN4O
Molecular Weight428.51 g/mol
Exact Mass428.20
IUPAC Name1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one
SMILESCc1nn(-c2cccc(CN)c2)c2c(F)c(-c3ccc(N4CCCCC4=O)cc3)ccc12
InChIInChI=1S/C26H25FN4O/c1-17-22-12-13-23(19-8-10-20(11-9-19)30-14-3-2-7-24(30)32)25(27)26(22)31(29-17)21-6-4-5-18(15-21)16-28/h4-6,8-13,15H,2-3,7,14,16,28H2,1H3
InChIKeySQBDNZQCKOXVTI-UHFFFAOYSA-N
XLogP5.12
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one?
The IUPAC name of 1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one (CID 11704628) is 1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one.
What is the SMILES notation for 1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one?
The canonical SMILES for 1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one is Cc1nn(-c2cccc(CN)c2)c2c(F)c(-c3ccc(N4CCCCC4=O)cc3)ccc12.
What is the InChIKey of 1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one?
The InChIKey is SQBDNZQCKOXVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O/c1-17-22-12-13-23(19-8-10-20(11-9-19)30-14-3-2-7-24(30)32)25(27)26(22)31(29-17)21-6-4-5-18(15-21)16-28/h4-6,8-13,15H,2-3,7,14,16,28H2,1H3.
What are the key properties of 1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one?
1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one has a molecular weight of 428.51 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]piperidin-2-one is sourced from PubChem (CID 11704628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).