[(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone

C23H30F2N4O2 — CID 26219525

IUPAC[(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
SMILESCC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cc(F)ccc1F)C2
InChIInChI=1S/C23H30F2N4O2/c1-15(2)14-29-21-6-4-18(26-13-16-11-17(24)3-5-20(16)25)12-19(21)22(27-29)23(30)28-7-9-31-10-8-28/h3,5,11,15,18,26H,4,6-10,12-14H2,1-2H3/t18-/m0/s1
InChIKeyGMNJWSUANSTHJD-SFHVURJKSA-N
MW432.52 g/mol
LogP2.94
Rot. Bonds6

About [(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone

[(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 26219525) has the molecular formula C23H30F2N4O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is [(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
PubChem CID26219525
Molecular FormulaC23H30F2N4O2
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name[(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
SMILESCC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cc(F)ccc1F)C2
InChIInChI=1S/C23H30F2N4O2/c1-15(2)14-29-21-6-4-18(26-13-16-11-17(24)3-5-20(16)25)12-19(21)22(27-29)23(30)28-7-9-31-10-8-28/h3,5,11,15,18,26H,4,6-10,12-14H2,1-2H3/t18-/m0/s1
InChIKeyGMNJWSUANSTHJD-SFHVURJKSA-N
XLogP2.94
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45162243
[(5S)-5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26140500
[5-[(3-fluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45163484
[5-[(2,6-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45165062
[(5R)-5-[(2,6-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26213807
[(5S)-5-[(2-methoxyphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26139947
[(5S)-5-[2-(4-chlorophenyl)ethylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26136109
[5-[2-(4-chlorophenyl)ethylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45159755
(5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95230608
[1-ethyl-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45160528
[(5S)-1-(2-methylpropyl)-5-[[4-(trifluoromethoxy)phenyl]methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26223447
[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45161243

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone (CID 26219525) is [(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone is CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cc(F)ccc1F)C2.
What is the InChIKey of [(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is GMNJWSUANSTHJD-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30F2N4O2/c1-15(2)14-29-21-6-4-18(26-13-16-11-17(24)3-5-20(16)25)12-19(21)22(27-29)23(30)28-7-9-31-10-8-28/h3,5,11,15,18,26H,4,6-10,12-14H2,1-2H3/t18-/m0/s1.
What are the key properties of [(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
[(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 432.52 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 26219525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).