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

C32H35F4N5O4 — CID 24782160

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-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)N[C@@H](C)C(N)=O)c1)C(F)(F)F
InChIInChI=1S/C32H35F4N5O4/c1-18-11-25(38-17-31(44,32(34,35)36)16-30(3,4)24-14-21(33)9-10-27(24)45-5)23-15-39-41(26(23)12-18)22-8-6-7-20(13-22)29(43)40-19(2)28(37)42/h6-15,19,38,44H,16-17H2,1-5H3,(H2,37,42)(H,40,43)/t19-,31?/m0/s1
InChIKeyNVCSLLFWIPUGHZ-LRECHQAASA-N
MW629.66 g/mol
LogP5.16
Rot. Bonds11

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

N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide (PubChem CID 24782160) has the molecular formula C32H35F4N5O4 and a molecular weight of 629.66 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
PubChem CID24782160
Molecular FormulaC32H35F4N5O4
Molecular Weight629.66 g/mol
Exact Mass629.26
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-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)N[C@@H](C)C(N)=O)c1)C(F)(F)F
InChIInChI=1S/C32H35F4N5O4/c1-18-11-25(38-17-31(44,32(34,35)36)16-30(3,4)24-14-21(33)9-10-27(24)45-5)23-15-39-41(26(23)12-18)22-8-6-7-20(13-22)29(43)40-19(2)28(37)42/h6-15,19,38,44H,16-17H2,1-5H3,(H2,37,42)(H,40,43)/t19-,31?/m0/s1
InChIKeyNVCSLLFWIPUGHZ-LRECHQAASA-N
XLogP5.16
TPSA131.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.66
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide with MolForge

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Related Compounds

N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 25009001
(2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide
CID 68537086
N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 25008482
N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 59152118
(2R)-1-[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 90708137
N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide
CID 25115731
(2R)-1-[3-[4-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 24782661
N-(2-amino-2-oxoethyl)-3-[6-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[(N-propan-2-ylanilino)methyl]propyl]amino]indazol-1-yl]benzamide
CID 162586520
N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide
CID 143791038
5-amino-N-[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 59786601
5-amino-N-[(2S)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 15605456
benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
CID 71019792

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-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-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide (CID 24782160) is N-[(2S)-1-amino-1-oxopropan-2-yl]-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-[(2S)-1-amino-1-oxopropan-2-yl]-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-[(2S)-1-amino-1-oxopropan-2-yl]-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)N[C@@H](C)C(N)=O)c1)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide?
The InChIKey is NVCSLLFWIPUGHZ-LRECHQAASA-N. The full InChI is InChI=1S/C32H35F4N5O4/c1-18-11-25(38-17-31(44,32(34,35)36)16-30(3,4)24-14-21(33)9-10-27(24)45-5)23-15-39-41(26(23)12-18)22-8-6-7-20(13-22)29(43)40-19(2)28(37)42/h6-15,19,38,44H,16-17H2,1-5H3,(H2,37,42)(H,40,43)/t19-,31?/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-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 629.66 g/mol, XLogP of 5.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-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 24782160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).