N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C33H42N6O3S — CID 167148794

IUPACN-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1nn(COCCS(C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@H]2CCc3ccccc32)cc1
InChIInChI=1S/C33H42N6O3S/c1-22-30(23(2)39(37-22)21-42-19-20-43(4,5)6)25-11-14-26(15-12-25)35-33(41)31(36-32(40)29-17-18-34-38(29)3)28-16-13-24-9-7-8-10-27(24)28/h7-12,14-15,17-18,28,31H,13,16,19-21H2,1-6H3,(H,35,41)(H,36,40)/t28-,31-/m0/s1
InChIKeyZZQHIDOJFLBSQE-IZEXYCQBSA-N
MW602.81 g/mol
LogP5.04
Rot. Bonds11

About N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 167148794) has the molecular formula C33H42N6O3S and a molecular weight of 602.81 g/mol. Its IUPAC name is N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID167148794
Molecular FormulaC33H42N6O3S
Molecular Weight602.81 g/mol
Exact Mass602.30
IUPAC NameN-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1nn(COCCS(C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@H]2CCc3ccccc32)cc1
InChIInChI=1S/C33H42N6O3S/c1-22-30(23(2)39(37-22)21-42-19-20-43(4,5)6)25-11-14-26(15-12-25)35-33(41)31(36-32(40)29-17-18-34-38(29)3)28-16-13-24-9-7-8-10-27(24)28/h7-12,14-15,17-18,28,31H,13,16,19-21H2,1-6H3,(H,35,41)(H,36,40)/t28-,31-/m0/s1
InChIKeyZZQHIDOJFLBSQE-IZEXYCQBSA-N
XLogP5.04
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 167148794) is N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1nn(COCCS(C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@H]2CCc3ccccc32)cc1.
What is the InChIKey of N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is ZZQHIDOJFLBSQE-IZEXYCQBSA-N. The full InChI is InChI=1S/C33H42N6O3S/c1-22-30(23(2)39(37-22)21-42-19-20-43(4,5)6)25-11-14-26(15-12-25)35-33(41)31(36-32(40)29-17-18-34-38(29)3)28-16-13-24-9-7-8-10-27(24)28/h7-12,14-15,17-18,28,31H,13,16,19-21H2,1-6H3,(H,35,41)(H,36,40)/t28-,31-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 602.81 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 167148794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).