1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C21H29FN4O5 — CID 70969556

IUPAC1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CC2COCCO2)c2c(F)cccc12)C(=O)NCCO
InChIInChI=1S/C21H29FN4O5/c1-21(2,3)18(20(29)23-7-8-27)24-19(28)16-14-5-4-6-15(22)17(14)26(25-16)11-13-12-30-9-10-31-13/h4-6,13,18,27H,7-12H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyOOZDBFOQRMRMRR-UHFFFAOYSA-N
MW436.48 g/mol
LogP0.84
Rot. Bonds7

About 1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 70969556) has the molecular formula C21H29FN4O5 and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID70969556
Molecular FormulaC21H29FN4O5
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CC2COCCO2)c2c(F)cccc12)C(=O)NCCO
InChIInChI=1S/C21H29FN4O5/c1-21(2,3)18(20(29)23-7-8-27)24-19(28)16-14-5-4-6-15(22)17(14)26(25-16)11-13-12-30-9-10-31-13/h4-6,13,18,27H,7-12H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyOOZDBFOQRMRMRR-UHFFFAOYSA-N
XLogP0.84
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate
CID 70969815
7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 68896042
7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide
CID 143855587
1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 68893964
7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide
CID 70969573
N-[3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 143855222
2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
CID 68894011
N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 136602273
1-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-N-[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969864
N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide
CID 70969754
N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124510
N-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 143855308

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 70969556) is 1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CC2COCCO2)c2c(F)cccc12)C(=O)NCCO.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is OOZDBFOQRMRMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O5/c1-21(2,3)18(20(29)23-7-8-27)24-19(28)16-14-5-4-6-15(22)17(14)26(25-16)11-13-12-30-9-10-31-13/h4-6,13,18,27H,7-12H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 436.48 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 70969556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).