(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

C35H40F4N5O4+ — CID 90708137

IUPAC(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
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)[N+]2(C(N)=O)CCC[C@H]2C)c1)C(F)(F)F
InChIInChI=1S/C35H39F4N5O4/c1-21-14-28(41-20-34(47,35(37,38)39)19-33(3,4)27-17-24(36)11-12-30(27)48-5)26-18-42-43(29(26)15-21)25-10-6-9-23(16-25)31(45)44(32(40)46)13-7-8-22(44)2/h6,9-12,14-18,22,47H,7-8,13,19-20H2,1-5H3,(H2-,40,41,42,46)/p+1/t22-,34?,44?/m1/s1
InChIKeyAMXJUSOTBJUIIJ-BFPFHLMHSA-O
MW670.73 g/mol
LogP6.77
Rot. Bonds9

About (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

(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 (PubChem CID 90708137) has the molecular formula C35H40F4N5O4+ and a molecular weight of 670.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90708137
Molecular FormulaC35H40F4N5O4+
Molecular Weight670.73 g/mol
Exact Mass670.30
IUPAC Name(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
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)[N+]2(C(N)=O)CCC[C@H]2C)c1)C(F)(F)F
InChIInChI=1S/C35H39F4N5O4/c1-21-14-28(41-20-34(47,35(37,38)39)19-33(3,4)27-17-24(36)11-12-30(27)48-5)26-18-42-43(29(26)15-21)25-10-6-9-23(16-25)31(45)44(32(40)46)13-7-8-22(44)2/h6,9-12,14-18,22,47H,7-8,13,19-20H2,1-5H3,(H2-,40,41,42,46)/p+1/t22-,34?,44?/m1/s1
InChIKeyAMXJUSOTBJUIIJ-BFPFHLMHSA-O
XLogP6.77
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.73
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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-[(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
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-(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-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-[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
1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide
CID 59152128
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
(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol
CID 66648438
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)[N+]2(C(N)=O)CCC[C@H]2C)c1)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is AMXJUSOTBJUIIJ-BFPFHLMHSA-O. The full InChI is InChI=1S/C35H39F4N5O4/c1-21-14-28(41-20-34(47,35(37,38)39)19-33(3,4)27-17-24(36)11-12-30(27)48-5)26-18-42-43(29(26)15-21)25-10-6-9-23(16-25)31(45)44(32(40)46)13-7-8-22(44)2/h6,9-12,14-18,22,47H,7-8,13,19-20H2,1-5H3,(H2-,40,41,42,46)/p+1/t22-,34?,44?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 670.73 g/mol, XLogP of 6.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90708137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).