1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C28H29F3N4O6S3 — CID 67486782

IUPAC1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCN(Cc2cnc(-c3cc4cccc(N(CC5CC5)S(=O)(=O)c5cccs5)c4[nH]3)s2)CC1
InChIInChI=1S/C26H28N4O4S3.C2HF3O2/c31-26(32)18-8-10-29(11-9-18)16-20-14-27-25(36-20)21-13-19-3-1-4-22(24(19)28-21)30(15-17-6-7-17)37(33,34)23-5-2-12-35-23;3-2(4,5)1(6)7/h1-5,12-14,17-18,28H,6-11,15-16H2,(H,31,32);(H,6,7)
InChIKeyKJLXSFBBQILNSV-UHFFFAOYSA-N
MW670.76 g/mol
LogP5.89
Rot. Bonds9

About 1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67486782) has the molecular formula C28H29F3N4O6S3 and a molecular weight of 670.76 g/mol. Its IUPAC name is 1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67486782
Molecular FormulaC28H29F3N4O6S3
Molecular Weight670.76 g/mol
Exact Mass670.12
IUPAC Name1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCN(Cc2cnc(-c3cc4cccc(N(CC5CC5)S(=O)(=O)c5cccs5)c4[nH]3)s2)CC1
InChIInChI=1S/C26H28N4O4S3.C2HF3O2/c31-26(32)18-8-10-29(11-9-18)16-20-14-27-25(36-20)21-13-19-3-1-4-22(24(19)28-21)30(15-17-6-7-17)37(33,34)23-5-2-12-35-23;3-2(4,5)1(6)7/h1-5,12-14,17-18,28H,6-11,15-16H2,(H,31,32);(H,6,7)
InChIKeyKJLXSFBBQILNSV-UHFFFAOYSA-N
XLogP5.89
TPSA143.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67486782) is 1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1CCN(Cc2cnc(-c3cc4cccc(N(CC5CC5)S(=O)(=O)c5cccs5)c4[nH]3)s2)CC1.
What is the InChIKey of 1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KJLXSFBBQILNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S3.C2HF3O2/c31-26(32)18-8-10-29(11-9-18)16-20-14-27-25(36-20)21-13-19-3-1-4-22(24(19)28-21)30(15-17-6-7-17)37(33,34)23-5-2-12-35-23;3-2(4,5)1(6)7/h1-5,12-14,17-18,28H,6-11,15-16H2,(H,31,32);(H,6,7).
What are the key properties of 1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 670.76 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67486782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).