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

C30H34F2N4O5S2 — CID 67208740

IUPAC3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(C2=CCC(F)C=C2)cc1N1C(=O)CN(S(=O)(=O)c2ccc(N3CC[C@@H](F)C3)nc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C30H34F2N4O5S2/c31-21-8-6-20(7-9-21)26-14-24(29(42-26)30(38)39)36-25(19-4-2-1-3-5-19)17-35(18-28(36)37)43(40,41)23-10-11-27(33-15-23)34-13-12-22(32)16-34/h6-8,10-11,14-15,19,21-22,25H,1-5,9,12-13,16-18H2,(H,38,39)/t21?,22-,25+/m1/s1
InChIKeyLKDDMUTYHGEBCC-YZZQRFRASA-N
MW632.76 g/mol
LogP5.06
Rot. Bonds7

About 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid (PubChem CID 67208740) has the molecular formula C30H34F2N4O5S2 and a molecular weight of 632.76 g/mol. Its IUPAC name is 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid
PubChem CID67208740
Molecular FormulaC30H34F2N4O5S2
Molecular Weight632.76 g/mol
Exact Mass632.19
IUPAC Name3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(C2=CCC(F)C=C2)cc1N1C(=O)CN(S(=O)(=O)c2ccc(N3CC[C@@H](F)C3)nc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C30H34F2N4O5S2/c31-21-8-6-20(7-9-21)26-14-24(29(42-26)30(38)39)36-25(19-4-2-1-3-5-19)17-35(18-28(36)37)43(40,41)23-10-11-27(33-15-23)34-13-12-22(32)16-34/h6-8,10-11,14-15,19,21-22,25H,1-5,9,12-13,16-18H2,(H,38,39)/t21?,22-,25+/m1/s1
InChIKeyLKDDMUTYHGEBCC-YZZQRFRASA-N
XLogP5.06
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid (CID 67208740) is 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid is O=C(O)c1sc(C2=CCC(F)C=C2)cc1N1C(=O)CN(S(=O)(=O)c2ccc(N3CC[C@@H](F)C3)nc2)C[C@H]1C1CCCCC1.
What is the InChIKey of 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid?
The InChIKey is LKDDMUTYHGEBCC-YZZQRFRASA-N. The full InChI is InChI=1S/C30H34F2N4O5S2/c31-21-8-6-20(7-9-21)26-14-24(29(42-26)30(38)39)36-25(19-4-2-1-3-5-19)17-35(18-28(36)37)43(40,41)23-10-11-27(33-15-23)34-13-12-22(32)16-34/h6-8,10-11,14-15,19,21-22,25H,1-5,9,12-13,16-18H2,(H,38,39)/t21?,22-,25+/m1/s1.
What are the key properties of 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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 632.76 g/mol, XLogP of 5.06, 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-[(3R)-3-fluoropyrrolidin-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 67208740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).