1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid

C24H29N5O4S — CID 58522157

IUPAC1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid
SMILESC[C@H](NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)N4CCC(C(=O)O)CC4)s3)nc12)C(C)(C)C
InChIInChI=1S/C24H29N5O4S/c1-13(24(2,3)4)27-21(30)15-11-25-20-19(15)28-16(12-26-20)17-5-6-18(34-17)22(31)29-9-7-14(8-10-29)23(32)33/h5-6,11-14H,7-10H2,1-4H3,(H,25,26)(H,27,30)(H,32,33)/t13-/m0/s1
InChIKeyLMPAAOOLZNKKKP-ZDUSSCGKSA-N
MW483.59 g/mol
LogP3.79
Rot. Bonds5

About 1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid

1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid (PubChem CID 58522157) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid
PubChem CID58522157
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid
SMILESC[C@H](NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)N4CCC(C(=O)O)CC4)s3)nc12)C(C)(C)C
InChIInChI=1S/C24H29N5O4S/c1-13(24(2,3)4)27-21(30)15-11-25-20-19(15)28-16(12-26-20)17-5-6-18(34-17)22(31)29-9-7-14(8-10-29)23(32)33/h5-6,11-14H,7-10H2,1-4H3,(H,25,26)(H,27,30)(H,32,33)/t13-/m0/s1
InChIKeyLMPAAOOLZNKKKP-ZDUSSCGKSA-N
XLogP3.79
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid (CID 58522157) is 1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid is C[C@H](NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)N4CCC(C(=O)O)CC4)s3)nc12)C(C)(C)C.
What is the InChIKey of 1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is LMPAAOOLZNKKKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-13(24(2,3)4)27-21(30)15-11-25-20-19(15)28-16(12-26-20)17-5-6-18(34-17)22(31)29-9-7-14(8-10-29)23(32)33/h5-6,11-14H,7-10H2,1-4H3,(H,25,26)(H,27,30)(H,32,33)/t13-/m0/s1.
What are the key properties of 1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid?
1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 483.59 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58522157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).