N-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid

C30H31FN4O4 — CID 157091078

IUPACN-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(cnn2-c2ccc(NCC3CCCO3)cc2)c1.O=CO
InChIInChI=1S/C29H29FN4O2.CH2O2/c1-18-26(14-20(15-27(18)30)29(35)33-23-5-6-23)19-4-11-28-21(13-19)16-32-34(28)24-9-7-22(8-10-24)31-17-25-3-2-12-36-25;2-1-3/h4,7-11,13-16,23,25,31H,2-3,5-6,12,17H2,1H3,(H,33,35);1H,(H,2,3)
InChIKeyAERBMEJXRIHIJL-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.32
Rot. Bonds7

About N-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid

N-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid (PubChem CID 157091078) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid
PubChem CID157091078
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC NameN-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(cnn2-c2ccc(NCC3CCCO3)cc2)c1.O=CO
InChIInChI=1S/C29H29FN4O2.CH2O2/c1-18-26(14-20(15-27(18)30)29(35)33-23-5-6-23)19-4-11-28-21(13-19)16-32-34(28)24-9-7-22(8-10-24)31-17-25-3-2-12-36-25;2-1-3/h4,7-11,13-16,23,25,31H,2-3,5-6,12,17H2,1H3,(H,33,35);1H,(H,2,3)
InChIKeyAERBMEJXRIHIJL-UHFFFAOYSA-N
XLogP5.32
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid
CID 131739050
N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide
CID 11518436
N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide
CID 58656518
N-cyclopropyl-3-fluoro-4-methyl-5-[1-(3-methylphenyl)sulfonylindazol-5-yl]benzamide
CID 10389671
N-cyclopropyl-3-fluoro-5-[1-(3-fluorophenyl)sulfonylindazol-5-yl]-4-methylbenzamide
CID 11754326
N-cyclopropyl-3-fluoro-4-methyl-5-[1-(3-methylphenyl)pyrazolo[3,4-c]pyridin-5-yl]benzamide
CID 58919704
N-cyclopropyl-3-fluoro-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]indazol-5-yl]-4-methylbenzamide
CID 58656502
4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176092
3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 135283616
1-(3-fluorophenyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]indazole-5-carboxamide
CID 164625585
N-cyclopropyl-3-[1-(2-methoxyprop-2-enyl)indazol-5-yl]-4-methylbenzamide
CID 142855166
N-cyclohexyl-5-(oxolan-2-ylmethylamino)pyridine-3-carboxamide
CID 109226638

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid?
The IUPAC name of N-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid (CID 157091078) is N-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid.
What is the SMILES notation for N-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid?
The canonical SMILES for N-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(cnn2-c2ccc(NCC3CCCO3)cc2)c1.O=CO.
What is the InChIKey of N-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid?
The InChIKey is AERBMEJXRIHIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2.CH2O2/c1-18-26(14-20(15-27(18)30)29(35)33-23-5-6-23)19-4-11-28-21(13-19)16-32-34(28)24-9-7-22(8-10-24)31-17-25-3-2-12-36-25;2-1-3/h4,7-11,13-16,23,25,31H,2-3,5-6,12,17H2,1H3,(H,33,35);1H,(H,2,3).
What are the key properties of N-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid?
N-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid has a molecular weight of 530.60 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-4-methyl-5-[1-[4-(oxolan-2-ylmethylamino)phenyl]indazol-5-yl]benzamide;formic acid is sourced from PubChem (CID 157091078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).