2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide

C29H44FN5O — CID 118939457

IUPAC2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
SMILESCCc1nn(-c2cc(F)c(C(N)=O)c(NC3CCC(NCC(C)(C)C)CC3)c2)c2c1CCC(C)(C)C2
InChIInChI=1S/C29H44FN5O/c1-7-23-21-12-13-29(5,6)16-25(21)35(34-23)20-14-22(30)26(27(31)36)24(15-20)33-19-10-8-18(9-11-19)32-17-28(2,3)4/h14-15,18-19,32-33H,7-13,16-17H2,1-6H3,(H2,31,36)
InChIKeyUKENPQKMDLACKV-UHFFFAOYSA-N
MW497.70 g/mol
LogP5.55
Rot. Bonds7

About 2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide

2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide (PubChem CID 118939457) has the molecular formula C29H44FN5O and a molecular weight of 497.70 g/mol. Its IUPAC name is 2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
PubChem CID118939457
Molecular FormulaC29H44FN5O
Molecular Weight497.70 g/mol
Exact Mass497.35
IUPAC Name2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
SMILESCCc1nn(-c2cc(F)c(C(N)=O)c(NC3CCC(NCC(C)(C)C)CC3)c2)c2c1CCC(C)(C)C2
InChIInChI=1S/C29H44FN5O/c1-7-23-21-12-13-29(5,6)16-25(21)35(34-23)20-14-22(30)26(27(31)36)24(15-20)33-19-10-8-18(9-11-19)32-17-28(2,3)4/h14-15,18-19,32-33H,7-13,16-17H2,1-6H3,(H2,31,36)
InChIKeyUKENPQKMDLACKV-UHFFFAOYSA-N
XLogP5.55
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.70
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide with MolForge

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Launch Full Analysis

Related Compounds

[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
cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate
CID 68720978
2-(cyclohexylamino)-6-fluoro-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide
CID 118939674
2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide
CID 159732623
[(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
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate
CID 24821143
[2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate
CID 68720581
2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide
CID 51037352
2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
CID 118939255
4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide
CID 118939200
4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide
CID 118939320

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide?
The IUPAC name of 2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide (CID 118939457) is 2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide.
What is the SMILES notation for 2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide?
The canonical SMILES for 2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide is CCc1nn(-c2cc(F)c(C(N)=O)c(NC3CCC(NCC(C)(C)C)CC3)c2)c2c1CCC(C)(C)C2.
What is the InChIKey of 2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide?
The InChIKey is UKENPQKMDLACKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44FN5O/c1-7-23-21-12-13-29(5,6)16-25(21)35(34-23)20-14-22(30)26(27(31)36)24(15-20)33-19-10-8-18(9-11-19)32-17-28(2,3)4/h14-15,18-19,32-33H,7-13,16-17H2,1-6H3,(H2,31,36).
What are the key properties of 2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide?
2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide has a molecular weight of 497.70 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide is sourced from PubChem (CID 118939457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).