N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C31H34ClFN6O3 — CID 66997226

IUPACN-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(OCc4cc(F)ccc4Cl)c4ccccc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H34ClFN6O3/c1-37-12-14-38(15-13-37)24-7-8-25(28(19-24)34-23-10-16-41-17-11-23)31(40)35-30-26-4-2-3-5-29(26)39(36-30)42-20-21-18-22(33)6-9-27(21)32/h2-9,18-19,23,34H,10-17,20H2,1H3,(H,35,36,40)
InChIKeyCTWDSUUQGRVIBS-UHFFFAOYSA-N
MW593.10 g/mol
LogP5.05
Rot. Bonds8

About N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 66997226) has the molecular formula C31H34ClFN6O3 and a molecular weight of 593.10 g/mol. Its IUPAC name is N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID66997226
Molecular FormulaC31H34ClFN6O3
Molecular Weight593.10 g/mol
Exact Mass592.24
IUPAC NameN-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(OCc4cc(F)ccc4Cl)c4ccccc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H34ClFN6O3/c1-37-12-14-38(15-13-37)24-7-8-25(28(19-24)34-23-10-16-41-17-11-23)31(40)35-30-26-4-2-3-5-29(26)39(36-30)42-20-21-18-22(33)6-9-27(21)32/h2-9,18-19,23,34H,10-17,20H2,1H3,(H,35,36,40)
InChIKeyCTWDSUUQGRVIBS-UHFFFAOYSA-N
XLogP5.05
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.10
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 134472187
4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244209
2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate
CID 67030892
N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 121418191
N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 156869938
N-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
CID 172763536
N-[5-[(2,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide
CID 58513770
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 146444351
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-(4-propylpiperazin-1-yl)benzamide
CID 66736367
N-[5-(3,5-dichlorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 67202300
N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide
CID 66736280
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide
CID 66737320

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 66997226) is N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3nn(OCc4cc(F)ccc4Cl)c4ccccc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is CTWDSUUQGRVIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN6O3/c1-37-12-14-38(15-13-37)24-7-8-25(28(19-24)34-23-10-16-41-17-11-23)31(40)35-30-26-4-2-3-5-29(26)39(36-30)42-20-21-18-22(33)6-9-27(21)32/h2-9,18-19,23,34H,10-17,20H2,1H3,(H,35,36,40).
What are the key properties of N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 593.10 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 66997226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).