N-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide

C29H29FN6O — CID 122603906

IUPACN-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2F)cccc1-c1cc(-c2cnn(C)c2)c2[nH]nc(N)c2c1
InChIInChI=1S/C29H29FN6O/c1-16-20(17-11-22(18-14-32-36(5)15-18)26-23(12-17)27(31)35-34-26)7-6-8-25(16)33-28(37)21-10-9-19(13-24(21)30)29(2,3)4/h6-15H,1-5H3,(H,33,37)(H3,31,34,35)
InChIKeyYOLUQGAOJAKUDF-UHFFFAOYSA-N
MW496.59 g/mol
LogP6.21
Rot. Bonds4

About N-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide

N-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide (PubChem CID 122603906) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide
PubChem CID122603906
Molecular FormulaC29H29FN6O
Molecular Weight496.59 g/mol
Exact Mass496.24
IUPAC NameN-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2F)cccc1-c1cc(-c2cnn(C)c2)c2[nH]nc(N)c2c1
InChIInChI=1S/C29H29FN6O/c1-16-20(17-11-22(18-14-32-36(5)15-18)26-23(12-17)27(31)35-34-26)7-6-8-25(16)33-28(37)21-10-9-19(13-24(21)30)29(2,3)4/h6-15H,1-5H3,(H,33,37)(H3,31,34,35)
InChIKeyYOLUQGAOJAKUDF-UHFFFAOYSA-N
XLogP6.21
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide
CID 149040437
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5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide
CID 68605277
3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide
CID 122603912
2-fluoro-5-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-methyl-N-(1H-pyrazol-5-yl)benzamide
CID 163227667
2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide
CID 159186223
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CID 58016201
4-amino-2-fluoro-N-(1H-indazol-7-yl)benzamide
CID 107794047
N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 123208090
2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid
CID 114560297
4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid
CID 58728966
N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride
CID 175772214

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide?
The IUPAC name of N-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide (CID 122603906) is N-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide.
What is the SMILES notation for N-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide?
The canonical SMILES for N-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2F)cccc1-c1cc(-c2cnn(C)c2)c2[nH]nc(N)c2c1.
What is the InChIKey of N-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide?
The InChIKey is YOLUQGAOJAKUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O/c1-16-20(17-11-22(18-14-32-36(5)15-18)26-23(12-17)27(31)35-34-26)7-6-8-25(16)33-28(37)21-10-9-19(13-24(21)30)29(2,3)4/h6-15H,1-5H3,(H,33,37)(H3,31,34,35).
What are the key properties of N-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide?
N-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide has a molecular weight of 496.59 g/mol, XLogP of 6.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-7-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-2-methylphenyl]-4-tert-butyl-2-fluorobenzamide is sourced from PubChem (CID 122603906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).