4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid

C29H36F2N4O4 — CID 171840795

IUPAC4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)C[C@H]1c1ccc(C(=O)O)c(NC2CCOCC2)c1
InChIInChI=1S/C29H36F2N4O4/c1-18-13-26(38-2)23(21-5-8-32-28(18)21)15-35-10-9-34(17-27(30)31)16-25(35)19-3-4-22(29(36)37)24(14-19)33-20-6-11-39-12-7-20/h3-5,8,13-14,20,25,27,32-33H,6-7,9-12,15-17H2,1-2H3,(H,36,37)/t25-/m0/s1
InChIKeyHATIBJIMMQVJKA-VWLOTQADSA-N
MW542.63 g/mol
LogP4.90
Rot. Bonds9

About 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid

4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid (PubChem CID 171840795) has the molecular formula C29H36F2N4O4 and a molecular weight of 542.63 g/mol. Its IUPAC name is 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid.

Molecular Properties

Compound Name4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid
PubChem CID171840795
Molecular FormulaC29H36F2N4O4
Molecular Weight542.63 g/mol
Exact Mass542.27
IUPAC Name4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)C[C@H]1c1ccc(C(=O)O)c(NC2CCOCC2)c1
InChIInChI=1S/C29H36F2N4O4/c1-18-13-26(38-2)23(21-5-8-32-28(18)21)15-35-10-9-34(17-27(30)31)16-25(35)19-3-4-22(29(36)37)24(14-19)33-20-6-11-39-12-7-20/h3-5,8,13-14,20,25,27,32-33H,6-7,9-12,15-17H2,1-2H3,(H,36,37)/t25-/m0/s1
InChIKeyHATIBJIMMQVJKA-VWLOTQADSA-N
XLogP4.90
TPSA90.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid with MolForge

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Related Compounds

4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid
CID 171840643
4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxetan-3-yloxy)benzoic acid
CID 171840585
4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid
CID 171840608
4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid
CID 171840099
2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176842182
2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid
CID 171840454
ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid
CID 171840457
2-amino-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid
CID 175622748
2-amino-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176939626
4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid
CID 174345665
2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane
CID 171840343
tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840561

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid?
The IUPAC name of 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid (CID 171840795) is 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid.
What is the SMILES notation for 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid?
The canonical SMILES for 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)C[C@H]1c1ccc(C(=O)O)c(NC2CCOCC2)c1.
What is the InChIKey of 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid?
The InChIKey is HATIBJIMMQVJKA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H36F2N4O4/c1-18-13-26(38-2)23(21-5-8-32-28(18)21)15-35-10-9-34(17-27(30)31)16-25(35)19-3-4-22(29(36)37)24(14-19)33-20-6-11-39-12-7-20/h3-5,8,13-14,20,25,27,32-33H,6-7,9-12,15-17H2,1-2H3,(H,36,37)/t25-/m0/s1.
What are the key properties of 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid?
4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid has a molecular weight of 542.63 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid is sourced from PubChem (CID 171840795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).