3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid

C31H37FN4O5S2 — CID 67208713

IUPAC3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid
SMILESC[C@@H]1CCCN1c1ccc(S(=O)(=O)N2CC(=O)N(c3cc(C4=CCC(F)C=C4)sc3C(=O)O)[C@H](C3CCCCC3)C2)cn1
InChIInChI=1S/C31H37FN4O5S2/c1-20-6-5-15-35(20)28-14-13-24(17-33-28)43(40,41)34-18-26(21-7-3-2-4-8-21)36(29(37)19-34)25-16-27(42-30(25)31(38)39)22-9-11-23(32)12-10-22/h9-11,13-14,16-17,20-21,23,26H,2-8,12,15,18-19H2,1H3,(H,38,39)/t20-,23?,26+/m1/s1
InChIKeyYDCFTQCRMYJWJV-MBPASQAPSA-N
MW628.79 g/mol
LogP5.50
Rot. Bonds7

About 3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid

3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid (PubChem CID 67208713) has the molecular formula C31H37FN4O5S2 and a molecular weight of 628.79 g/mol. Its IUPAC name is 3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid
PubChem CID67208713
Molecular FormulaC31H37FN4O5S2
Molecular Weight628.79 g/mol
Exact Mass628.22
IUPAC Name3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid
SMILESC[C@@H]1CCCN1c1ccc(S(=O)(=O)N2CC(=O)N(c3cc(C4=CCC(F)C=C4)sc3C(=O)O)[C@H](C3CCCCC3)C2)cn1
InChIInChI=1S/C31H37FN4O5S2/c1-20-6-5-15-35(20)28-14-13-24(17-33-28)43(40,41)34-18-26(21-7-3-2-4-8-21)36(29(37)19-34)25-16-27(42-30(25)31(38)39)22-9-11-23(32)12-10-22/h9-11,13-14,16-17,20-21,23,26H,2-8,12,15,18-19H2,1H3,(H,38,39)/t20-,23?,26+/m1/s1
InChIKeyYDCFTQCRMYJWJV-MBPASQAPSA-N
XLogP5.50
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid (CID 67208713) is 3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid is C[C@@H]1CCCN1c1ccc(S(=O)(=O)N2CC(=O)N(c3cc(C4=CCC(F)C=C4)sc3C(=O)O)[C@H](C3CCCCC3)C2)cn1.
What is the InChIKey of 3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid?
The InChIKey is YDCFTQCRMYJWJV-MBPASQAPSA-N. The full InChI is InChI=1S/C31H37FN4O5S2/c1-20-6-5-15-35(20)28-14-13-24(17-33-28)43(40,41)34-18-26(21-7-3-2-4-8-21)36(29(37)19-34)25-16-27(42-30(25)31(38)39)22-9-11-23(32)12-10-22/h9-11,13-14,16-17,20-21,23,26H,2-8,12,15,18-19H2,1H3,(H,38,39)/t20-,23?,26+/m1/s1.
What are the key properties of 3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid?
3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid has a molecular weight of 628.79 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-cyclohexyl-4-[[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 67208713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).