2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide

C22H28FN3O2 — CID 159732623

IUPAC2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide
SMILESCc1nn(-c2cc(F)c(C(N)=O)c(C[C@H]3CCOC3)c2)c2c1CCC(C)(C)C2
InChIInChI=1S/C22H28FN3O2/c1-13-17-4-6-22(2,3)11-19(17)26(25-13)16-9-15(8-14-5-7-28-12-14)20(21(24)27)18(23)10-16/h9-10,14H,4-8,11-12H2,1-3H3,(H2,24,27)/t14-/m1/s1
InChIKeyNBKSUAVBTIGLRM-CQSZACIVSA-N
MW385.48 g/mol
LogP3.51
Rot. Bonds4

About 2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide

2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide (PubChem CID 159732623) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide
PubChem CID159732623
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide
SMILESCc1nn(-c2cc(F)c(C(N)=O)c(C[C@H]3CCOC3)c2)c2c1CCC(C)(C)C2
InChIInChI=1S/C22H28FN3O2/c1-13-17-4-6-22(2,3)11-19(17)26(25-13)16-9-15(8-14-5-7-28-12-14)20(21(24)27)18(23)10-16/h9-10,14H,4-8,11-12H2,1-3H3,(H2,24,27)/t14-/m1/s1
InChIKeyNBKSUAVBTIGLRM-CQSZACIVSA-N
XLogP3.51
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide
CID 118939200
2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
CID 118939457
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate
CID 118939206
2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
CID 118939319
2-(cyclohexylamino)-6-fluoro-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide
CID 118939674
2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide
CID 118939219
4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(oxolan-3-ylmethylamino)pyridine-2-carboxamide
CID 144999693
[4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate
CID 118518400
cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate
CID 68720978
methyl 4-amino-6-methyl-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylate
CID 116647653
N-ethyl-1-(4-fluorophenyl)-3-methyl-N-(oxolan-3-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 47922803
[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate
CID 59828672

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide?
The IUPAC name of 2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide (CID 159732623) is 2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide.
What is the SMILES notation for 2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide?
The canonical SMILES for 2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide is Cc1nn(-c2cc(F)c(C(N)=O)c(C[C@H]3CCOC3)c2)c2c1CCC(C)(C)C2.
What is the InChIKey of 2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide?
The InChIKey is NBKSUAVBTIGLRM-CQSZACIVSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-13-17-4-6-22(2,3)11-19(17)26(25-13)16-9-15(8-14-5-7-28-12-14)20(21(24)27)18(23)10-16/h9-10,14H,4-8,11-12H2,1-3H3,(H2,24,27)/t14-/m1/s1.
What are the key properties of 2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide?
2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide has a molecular weight of 385.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide is sourced from PubChem (CID 159732623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).