1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C26H33N5O3 — CID 89148543

IUPAC1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(N)cc2)c2ccccc12)C(=O)NC[C@H]1CC1CO
InChIInChI=1S/C26H33N5O3/c1-26(2,3)23(25(34)28-13-17-12-18(17)15-32)29-24(33)22-20-6-4-5-7-21(20)31(30-22)14-16-8-10-19(27)11-9-16/h4-11,17-18,23,32H,12-15,27H2,1-3H3,(H,28,34)(H,29,33)/t17-,18?,23?/m1/s1
InChIKeyTXRBRSAYXNJSGE-GBFLJEJBSA-N
MW463.58 g/mol
LogP2.56
Rot. Bonds8

About 1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 89148543) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID89148543
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(N)cc2)c2ccccc12)C(=O)NC[C@H]1CC1CO
InChIInChI=1S/C26H33N5O3/c1-26(2,3)23(25(34)28-13-17-12-18(17)15-32)29-24(33)22-20-6-4-5-7-21(20)31(30-22)14-16-8-10-19(27)11-9-16/h4-11,17-18,23,32H,12-15,27H2,1-3H3,(H,28,34)(H,29,33)/t17-,18?,23?/m1/s1
InChIKeyTXRBRSAYXNJSGE-GBFLJEJBSA-N
XLogP2.56
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(1-carbamoylazetidin-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 70969164
N-[(2S)-1-[(1-carbamoylazetidin-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124536
N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124519
1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 89148559
N-[(2S)-1-(4,5-dihydro-1H-imidazol-2-ylmethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124257
2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid
CID 70969200
N-[3,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124546
N-[(2S)-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124513
1-[(4-cyanophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-[(2-oxo-1,3-oxazolidin-5-yl)methylamino]butan-2-yl]indazole-3-carboxamide
CID 143855707
N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 70795496
1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 58124651
6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 70969884

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 89148543) is 1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(Cc2ccc(N)cc2)c2ccccc12)C(=O)NC[C@H]1CC1CO.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is TXRBRSAYXNJSGE-GBFLJEJBSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-26(2,3)23(25(34)28-13-17-12-18(17)15-32)29-24(33)22-20-6-4-5-7-21(20)31(30-22)14-16-8-10-19(27)11-9-16/h4-11,17-18,23,32H,12-15,27H2,1-3H3,(H,28,34)(H,29,33)/t17-,18?,23?/m1/s1.
What are the key properties of 1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 89148543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).