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

C28H29F3N4O6S3 — CID 67486778

IUPAC1-[[2-[7-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-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(NS(=O)(=O)c5sccc5CC5CC5)c4[nH]3)s2)CC1
InChIInChI=1S/C26H28N4O4S3.C2HF3O2/c31-25(32)17-6-9-30(10-7-17)15-20-14-27-24(36-20)22-13-18-2-1-3-21(23(18)28-22)29-37(33,34)26-19(8-11-35-26)12-16-4-5-16;3-2(4,5)1(6)7/h1-3,8,11,13-14,16-17,28-29H,4-7,9-10,12,15H2,(H,31,32);(H,6,7)
InChIKeyVGVJYIRCKXZXMC-UHFFFAOYSA-N
MW670.76 g/mol
LogP6.04
Rot. Bonds9

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

1-[[2-[7-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67486778) has the molecular formula C28H29F3N4O6S3 and a molecular weight of 670.76 g/mol. Its IUPAC name is 1-[[2-[7-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-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-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67486778
Molecular FormulaC28H29F3N4O6S3
Molecular Weight670.76 g/mol
Exact Mass670.12
IUPAC Name1-[[2-[7-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-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(NS(=O)(=O)c5sccc5CC5CC5)c4[nH]3)s2)CC1
InChIInChI=1S/C26H28N4O4S3.C2HF3O2/c31-25(32)17-6-9-30(10-7-17)15-20-14-27-24(36-20)22-13-18-2-1-3-21(23(18)28-22)29-37(33,34)26-19(8-11-35-26)12-16-4-5-16;3-2(4,5)1(6)7/h1-3,8,11,13-14,16-17,28-29H,4-7,9-10,12,15H2,(H,31,32);(H,6,7)
InChIKeyVGVJYIRCKXZXMC-UHFFFAOYSA-N
XLogP6.04
TPSA152.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[[2-[7-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-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-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-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-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67486778) is 1-[[2-[7-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-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-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-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-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-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(NS(=O)(=O)c5sccc5CC5CC5)c4[nH]3)s2)CC1.
What is the InChIKey of 1-[[2-[7-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VGVJYIRCKXZXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S3.C2HF3O2/c31-25(32)17-6-9-30(10-7-17)15-20-14-27-24(36-20)22-13-18-2-1-3-21(23(18)28-22)29-37(33,34)26-19(8-11-35-26)12-16-4-5-16;3-2(4,5)1(6)7/h1-3,8,11,13-14,16-17,28-29H,4-7,9-10,12,15H2,(H,31,32);(H,6,7).
What are the key properties of 1-[[2-[7-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
1-[[2-[7-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-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 6.04, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[7-[[3-(cyclopropylmethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67486778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).