N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide

C32H34F4N4O3 — CID 25008482

IUPACN-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NC2CC2)c1)C(F)(F)F
InChIInChI=1S/C32H34F4N4O3/c1-19-12-26(24-16-38-40(27(24)13-19)23-7-5-6-20(14-23)29(41)39-22-9-10-22)37-18-31(42,32(34,35)36)17-30(2,3)25-15-21(33)8-11-28(25)43-4/h5-8,11-16,22,37,42H,9-10,17-18H2,1-4H3,(H,39,41)
InChIKeyXXAILSAMVJXUAC-UHFFFAOYSA-N
MW598.64 g/mol
LogP6.45
Rot. Bonds10

About N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide

N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide (PubChem CID 25008482) has the molecular formula C32H34F4N4O3 and a molecular weight of 598.64 g/mol. Its IUPAC name is N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
PubChem CID25008482
Molecular FormulaC32H34F4N4O3
Molecular Weight598.64 g/mol
Exact Mass598.26
IUPAC NameN-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NC2CC2)c1)C(F)(F)F
InChIInChI=1S/C32H34F4N4O3/c1-19-12-26(24-16-38-40(27(24)13-19)23-7-5-6-20(14-23)29(41)39-22-9-10-22)37-18-31(42,32(34,35)36)17-30(2,3)25-15-21(33)8-11-28(25)43-4/h5-8,11-16,22,37,42H,9-10,17-18H2,1-4H3,(H,39,41)
InChIKeyXXAILSAMVJXUAC-UHFFFAOYSA-N
XLogP6.45
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.64
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide?
The IUPAC name of N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide (CID 25008482) is N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide?
The canonical SMILES for N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NC2CC2)c1)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide?
The InChIKey is XXAILSAMVJXUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N4O3/c1-19-12-26(24-16-38-40(27(24)13-19)23-7-5-6-20(14-23)29(41)39-22-9-10-22)37-18-31(42,32(34,35)36)17-30(2,3)25-15-21(33)8-11-28(25)43-4/h5-8,11-16,22,37,42H,9-10,17-18H2,1-4H3,(H,39,41).
What are the key properties of N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide?
N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide has a molecular weight of 598.64 g/mol, XLogP of 6.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide is sourced from PubChem (CID 25008482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).