4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide

C24H30F2N4O2 — CID 118939200

IUPAC4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide
SMILESCC1(C)CCc2c(CC3CC3)nn(-c3c(F)cc(C(N)=O)c(NC4CCOC4)c3F)c2C1
InChIInChI=1S/C24H30F2N4O2/c1-24(2)7-5-15-18(9-13-3-4-13)29-30(19(15)11-24)22-17(25)10-16(23(27)31)21(20(22)26)28-14-6-8-32-12-14/h10,13-14,28H,3-9,11-12H2,1-2H3,(H2,27,31)
InChIKeyIODDCJAUKGMUDJ-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.92
Rot. Bonds6

About 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide

4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide (PubChem CID 118939200) has the molecular formula C24H30F2N4O2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide.

Molecular Properties

Compound Name4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide
PubChem CID118939200
Molecular FormulaC24H30F2N4O2
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide
SMILESCC1(C)CCc2c(CC3CC3)nn(-c3c(F)cc(C(N)=O)c(NC4CCOC4)c3F)c2C1
InChIInChI=1S/C24H30F2N4O2/c1-24(2)7-5-15-18(9-13-3-4-13)29-30(19(15)11-24)22-17(25)10-16(23(27)31)21(20(22)26)28-14-6-8-32-12-14/h10,13-14,28H,3-9,11-12H2,1-2H3,(H2,27,31)
InChIKeyIODDCJAUKGMUDJ-UHFFFAOYSA-N
XLogP3.92
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide
CID 159732623
5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide
CID 59686879
4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide
CID 59828691
[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
2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
CID 118939319
[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
2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 24936285
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
2-amino-5-(oxolan-3-ylamino)benzamide
CID 80713796
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide?
The IUPAC name of 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide (CID 118939200) is 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide.
What is the SMILES notation for 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide?
The canonical SMILES for 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide is CC1(C)CCc2c(CC3CC3)nn(-c3c(F)cc(C(N)=O)c(NC4CCOC4)c3F)c2C1.
What is the InChIKey of 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide?
The InChIKey is IODDCJAUKGMUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O2/c1-24(2)7-5-15-18(9-13-3-4-13)29-30(19(15)11-24)22-17(25)10-16(23(27)31)21(20(22)26)28-14-6-8-32-12-14/h10,13-14,28H,3-9,11-12H2,1-2H3,(H2,27,31).
What are the key properties of 4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide?
4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide has a molecular weight of 444.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 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]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide is sourced from PubChem (CID 118939200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).