4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide

C26H33FN4O3 — CID 59828691

IUPAC4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide
SMILESCC1(C)CC(=O)c2c(CC3CC3)nn(-c3cc(N[C@H]4CCCC[C@@H]4O)c(C(N)=O)cc3F)c2C1
InChIInChI=1S/C26H33FN4O3/c1-26(2)12-21-24(23(33)13-26)19(9-14-7-8-14)30-31(21)20-11-18(15(25(28)34)10-16(20)27)29-17-5-3-4-6-22(17)32/h10-11,14,17,22,29,32H,3-9,12-13H2,1-2H3,(H2,28,34)/t17-,22-/m0/s1
InChIKeyHNNNDEKVOJFVKK-JTSKRJEESA-N
MW468.57 g/mol
LogP3.93
Rot. Bonds6

About 4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide

4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide (PubChem CID 59828691) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide.

Molecular Properties

Compound Name4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide
PubChem CID59828691
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide
SMILESCC1(C)CC(=O)c2c(CC3CC3)nn(-c3cc(N[C@H]4CCCC[C@@H]4O)c(C(N)=O)cc3F)c2C1
InChIInChI=1S/C26H33FN4O3/c1-26(2)12-21-24(23(33)13-26)19(9-14-7-8-14)30-31(21)20-11-18(15(25(28)34)10-16(20)27)29-17-5-3-4-6-22(17)32/h10-11,14,17,22,29,32H,3-9,12-13H2,1-2H3,(H2,28,34)/t17-,22-/m0/s1
InChIKeyHNNNDEKVOJFVKK-JTSKRJEESA-N
XLogP3.93
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 24936285
2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 68720834
[4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate
CID 118518375
4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide
CID 118939606
2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 68720970
[2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate
CID 24936418
2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
CID 59828729
cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate
CID 68720978
4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid
CID 87286388
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate
CID 24821143
2-[[1-(cyclopropylmethyl)piperidin-4-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 25101168
5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide
CID 59686879

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide?
The IUPAC name of 4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide (CID 59828691) is 4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide.
What is the SMILES notation for 4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide?
The canonical SMILES for 4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide is CC1(C)CC(=O)c2c(CC3CC3)nn(-c3cc(N[C@H]4CCCC[C@@H]4O)c(C(N)=O)cc3F)c2C1.
What is the InChIKey of 4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide?
The InChIKey is HNNNDEKVOJFVKK-JTSKRJEESA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-26(2)12-21-24(23(33)13-26)19(9-14-7-8-14)30-31(21)20-11-18(15(25(28)34)10-16(20)27)29-17-5-3-4-6-22(17)32/h10-11,14,17,22,29,32H,3-9,12-13H2,1-2H3,(H2,28,34)/t17-,22-/m0/s1.
What are the key properties of 4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide?
4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide has a molecular weight of 468.57 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide is sourced from PubChem (CID 59828691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).