[6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate

C25H27FN6O4 — CID 167502033

IUPAC[6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate
SMILESCCn1cc2c(N3CCN(C)CC3)ccc(C(=O)Nc3cc(F)c4nc(COC(C)=O)oc4c3)c2n1
InChIInChI=1S/C25H27FN6O4/c1-4-32-13-18-20(31-9-7-30(3)8-10-31)6-5-17(23(18)29-32)25(34)27-16-11-19(26)24-21(12-16)36-22(28-24)14-35-15(2)33/h5-6,11-13H,4,7-10,14H2,1-3H3,(H,27,34)
InChIKeyMERQQXXCVKDEDL-UHFFFAOYSA-N
MW494.53 g/mol
LogP3.40
Rot. Bonds6

About [6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate

[6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate (PubChem CID 167502033) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is [6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate
PubChem CID167502033
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC Name[6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate
SMILESCCn1cc2c(N3CCN(C)CC3)ccc(C(=O)Nc3cc(F)c4nc(COC(C)=O)oc4c3)c2n1
InChIInChI=1S/C25H27FN6O4/c1-4-32-13-18-20(31-9-7-30(3)8-10-31)6-5-17(23(18)29-32)25(34)27-16-11-19(26)24-21(12-16)36-22(28-24)14-35-15(2)33/h5-6,11-13H,4,7-10,14H2,1-3H3,(H,27,34)
InChIKeyMERQQXXCVKDEDL-UHFFFAOYSA-N
XLogP3.40
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate with MolForge

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Related Compounds

2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide
CID 167501178
N-[4-fluoro-2-(methoxymethyl)-1,3-benzoxazol-6-yl]-2-methyl-4-piperazin-1-ylindazole-7-carboxamide
CID 167500840
4-(4-amino-4-ethylpiperidin-1-yl)-2-ethyl-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)indazole-7-carboxamide
CID 167500947
2-ethyl-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-piperazin-1-ylindazole-7-carboxamide;propane
CID 167500912
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide
CID 167501617
2-ethyl-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)indazole-7-carboxamide
CID 167502177
2-ethyl-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]indazole-7-carboxamide
CID 167502145
4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-ethyl-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)indazole-7-carboxamide
CID 167501775
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-piperazin-1-yl-2-propylindazole-7-carboxamide
CID 167500977
[(3R)-1-[2-ethyl-7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]indazol-4-yl]pyrrolidin-3-yl] N-methylcarbamate
CID 176741432
2-ethyl-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-[(3S,5R)-3-methyl-5-propan-2-ylpiperazin-1-yl]indazole-7-carboxamide
CID 167501435
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-[(2R)-2-methoxypropyl]-4-piperazin-1-ylindazole-7-carboxamide
CID 167500934

Frequently Asked Questions

What is the IUPAC name of [6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate?
The IUPAC name of [6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate (CID 167502033) is [6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate.
What is the SMILES notation for [6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate?
The canonical SMILES for [6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate is CCn1cc2c(N3CCN(C)CC3)ccc(C(=O)Nc3cc(F)c4nc(COC(C)=O)oc4c3)c2n1.
What is the InChIKey of [6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate?
The InChIKey is MERQQXXCVKDEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-4-32-13-18-20(31-9-7-30(3)8-10-31)6-5-17(23(18)29-32)25(34)27-16-11-19(26)24-21(12-16)36-22(28-24)14-35-15(2)33/h5-6,11-13H,4,7-10,14H2,1-3H3,(H,27,34).
What are the key properties of [6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate?
[6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate has a molecular weight of 494.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate is sourced from PubChem (CID 167502033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).