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

C26H35FN4O2 — CID 118939606

IUPAC4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide
SMILESCC1(C)CCc2c(CC3CC3)nn(-c3ccc(C(N)=O)c(N[C@H]4CCCC[C@@H]4O)c3F)c2C1
InChIInChI=1S/C26H35FN4O2/c1-26(2)12-11-16-19(13-15-7-8-15)30-31(21(16)14-26)20-10-9-17(25(28)33)24(23(20)27)29-18-5-3-4-6-22(18)32/h9-10,15,18,22,29,32H,3-8,11-14H2,1-2H3,(H2,28,33)/t18-,22-/m0/s1
InChIKeyGSIGRXOFCUDBLQ-AVRDEDQJSA-N
MW454.59 g/mol
LogP4.29
Rot. Bonds6

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

4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide (PubChem CID 118939606) has the molecular formula C26H35FN4O2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide.

Molecular Properties

Compound Name4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide
PubChem CID118939606
Molecular FormulaC26H35FN4O2
Molecular Weight454.59 g/mol
Exact Mass454.27
IUPAC Name4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide
SMILESCC1(C)CCc2c(CC3CC3)nn(-c3ccc(C(N)=O)c(N[C@H]4CCCC[C@@H]4O)c3F)c2C1
InChIInChI=1S/C26H35FN4O2/c1-26(2)12-11-16-19(13-15-7-8-15)30-31(21(16)14-26)20-10-9-17(25(28)33)24(23(20)27)29-18-5-3-4-6-22(18)32/h9-10,15,18,22,29,32H,3-8,11-14H2,1-2H3,(H2,28,33)/t18-,22-/m0/s1
InChIKeyGSIGRXOFCUDBLQ-AVRDEDQJSA-N
XLogP4.29
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide
CID 59828691
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
cis-(1S,2S)-1-amino-2-[2-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclopentyl]cyclopropane-1-carboxylic acid
CID 118939167
[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
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
4-[6,6-dimethyl-3-(pyridin-2-ylmethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(2-hydroxyethylamino)benzamide
CID 118939331
2-[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 118939246
2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 68720970
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate
CID 118939206
2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
CID 118939457

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide?
The IUPAC name of 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide (CID 118939606) is 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide.
What is the SMILES notation for 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide?
The canonical SMILES for 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide is CC1(C)CCc2c(CC3CC3)nn(-c3ccc(C(N)=O)c(N[C@H]4CCCC[C@@H]4O)c3F)c2C1.
What is the InChIKey of 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide?
The InChIKey is GSIGRXOFCUDBLQ-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H35FN4O2/c1-26(2)12-11-16-19(13-15-7-8-15)30-31(21(16)14-26)20-10-9-17(25(28)33)24(23(20)27)29-18-5-3-4-6-22(18)32/h9-10,15,18,22,29,32H,3-8,11-14H2,1-2H3,(H2,28,33)/t18-,22-/m0/s1.
What are the key properties of 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide?
4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide has a molecular weight of 454.59 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide is sourced from PubChem (CID 118939606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).