N-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide

C27H38N6O4S — CID 68680254

IUPACN-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCCc3c2cnn3CCNCC(C)(C)C)cc1
InChIInChI=1S/C27H38N6O4S/c1-19-8-10-20(11-9-19)38(36,37)33-15-13-29-26(35)24(33)16-25(34)31-22-6-5-7-23-21(22)17-30-32(23)14-12-28-18-27(2,3)4/h8-11,13,15,17,22,24,28H,5-7,12,14,16,18H2,1-4H3,(H,29,35)(H,31,34)/t22-,24+/m0/s1
InChIKeyYLIXKCDSTNGKQB-LADGPHEKSA-N
MW542.71 g/mol
LogP2.37
Rot. Bonds9

About N-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide

N-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (PubChem CID 68680254) has the molecular formula C27H38N6O4S and a molecular weight of 542.71 g/mol. Its IUPAC name is N-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
PubChem CID68680254
Molecular FormulaC27H38N6O4S
Molecular Weight542.71 g/mol
Exact Mass542.27
IUPAC NameN-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCCc3c2cnn3CCNCC(C)(C)C)cc1
InChIInChI=1S/C27H38N6O4S/c1-19-8-10-20(11-9-19)38(36,37)33-15-13-29-26(35)24(33)16-25(34)31-22-6-5-7-23-21(22)17-30-32(23)14-12-28-18-27(2,3)4/h8-11,13,15,17,22,24,28H,5-7,12,14,16,18H2,1-4H3,(H,29,35)(H,31,34)/t22-,24+/m0/s1
InChIKeyYLIXKCDSTNGKQB-LADGPHEKSA-N
XLogP2.37
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The IUPAC name of N-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (CID 68680254) is N-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.
What is the SMILES notation for N-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The canonical SMILES for N-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCCc3c2cnn3CCNCC(C)(C)C)cc1.
What is the InChIKey of N-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The InChIKey is YLIXKCDSTNGKQB-LADGPHEKSA-N. The full InChI is InChI=1S/C27H38N6O4S/c1-19-8-10-20(11-9-19)38(36,37)33-15-13-29-26(35)24(33)16-25(34)31-22-6-5-7-23-21(22)17-30-32(23)14-12-28-18-27(2,3)4/h8-11,13,15,17,22,24,28H,5-7,12,14,16,18H2,1-4H3,(H,29,35)(H,31,34)/t22-,24+/m0/s1.
What are the key properties of N-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
N-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide has a molecular weight of 542.71 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-[2-(2,2-dimethylpropylamino)ethyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is sourced from PubChem (CID 68680254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).