2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide

C23H25FN6O3 — CID 167501178

IUPAC2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide
SMILESCCn1cc2c(N3CCN(C)CC3)ccc(C(=O)Nc3cc(F)c4nc(CO)oc4c3)c2n1
InChIInChI=1S/C23H25FN6O3/c1-3-30-12-16-18(29-8-6-28(2)7-9-29)5-4-15(21(16)27-30)23(32)25-14-10-17(24)22-19(11-14)33-20(13-31)26-22/h4-5,10-12,31H,3,6-9,13H2,1-2H3,(H,25,32)
InChIKeySLLKEYSYTGYGBS-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.83
Rot. Bonds5

About 2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide

2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide (PubChem CID 167501178) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide
PubChem CID167501178
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide
SMILESCCn1cc2c(N3CCN(C)CC3)ccc(C(=O)Nc3cc(F)c4nc(CO)oc4c3)c2n1
InChIInChI=1S/C23H25FN6O3/c1-3-30-12-16-18(29-8-6-28(2)7-9-29)5-4-15(21(16)27-30)23(32)25-14-10-17(24)22-19(11-14)33-20(13-31)26-22/h4-5,10-12,31H,3,6-9,13H2,1-2H3,(H,25,32)
InChIKeySLLKEYSYTGYGBS-UHFFFAOYSA-N
XLogP2.83
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[6-[[2-ethyl-4-(4-methylpiperazin-1-yl)indazole-7-carbonyl]amino]-4-fluoro-1,3-benzoxazol-2-yl]methyl acetate
CID 167502033
N-[4-fluoro-2-(methoxymethyl)-1,3-benzoxazol-6-yl]-2-methyl-4-piperazin-1-ylindazole-7-carboxamide
CID 167500840
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
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
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-piperazin-1-yl-2-propylindazole-7-carboxamide
CID 167500977
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
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
[(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
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 2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide?
The IUPAC name of 2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide (CID 167501178) is 2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide.
What is the SMILES notation for 2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide?
The canonical SMILES for 2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide is CCn1cc2c(N3CCN(C)CC3)ccc(C(=O)Nc3cc(F)c4nc(CO)oc4c3)c2n1.
What is the InChIKey of 2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide?
The InChIKey is SLLKEYSYTGYGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-3-30-12-16-18(29-8-6-28(2)7-9-29)5-4-15(21(16)27-30)23(32)25-14-10-17(24)22-19(11-14)33-20(13-31)26-22/h4-5,10-12,31H,3,6-9,13H2,1-2H3,(H,25,32).
What are the key properties of 2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide?
2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[4-fluoro-2-(hydroxymethyl)-1,3-benzoxazol-6-yl]-4-(4-methylpiperazin-1-yl)indazole-7-carboxamide is sourced from PubChem (CID 167501178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).