1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide

C29H43N7O3S — CID 154964002

IUPAC1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide
SMILESCc1nc(N2CC[C@H](CO)C2)ccc1Cn1cc(C(=O)N[C@@H]2CCc3c2nn(COCCS(C)(C)C)c3C)cn1
InChIInChI=1S/C29H43N7O3S/c1-20-23(6-9-27(31-20)34-11-10-22(15-34)18-37)16-35-17-24(14-30-35)29(38)32-26-8-7-25-21(2)36(33-28(25)26)19-39-12-13-40(3,4)5/h6,9,14,17,22,26,37H,7-8,10-13,15-16,18-19H2,1-5H3,(H,32,38)/t22-,26+/m0/s1
InChIKeyAZNGGDRPKLCJMS-BKMJKUGQSA-N
MW569.78 g/mol
LogP3.04
Rot. Bonds11

About 1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide

1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide (PubChem CID 154964002) has the molecular formula C29H43N7O3S and a molecular weight of 569.78 g/mol. Its IUPAC name is 1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide
PubChem CID154964002
Molecular FormulaC29H43N7O3S
Molecular Weight569.78 g/mol
Exact Mass569.31
IUPAC Name1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide
SMILESCc1nc(N2CC[C@H](CO)C2)ccc1Cn1cc(C(=O)N[C@@H]2CCc3c2nn(COCCS(C)(C)C)c3C)cn1
InChIInChI=1S/C29H43N7O3S/c1-20-23(6-9-27(31-20)34-11-10-22(15-34)18-37)16-35-17-24(14-30-35)29(38)32-26-8-7-25-21(2)36(33-28(25)26)19-39-12-13-40(3,4)5/h6,9,14,17,22,26,37H,7-8,10-13,15-16,18-19H2,1-5H3,(H,32,38)/t22-,26+/m0/s1
InChIKeyAZNGGDRPKLCJMS-BKMJKUGQSA-N
XLogP3.04
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.78
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide (CID 154964002) is 1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide is Cc1nc(N2CC[C@H](CO)C2)ccc1Cn1cc(C(=O)N[C@@H]2CCc3c2nn(COCCS(C)(C)C)c3C)cn1.
What is the InChIKey of 1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide?
The InChIKey is AZNGGDRPKLCJMS-BKMJKUGQSA-N. The full InChI is InChI=1S/C29H43N7O3S/c1-20-23(6-9-27(31-20)34-11-10-22(15-34)18-37)16-35-17-24(14-30-35)29(38)32-26-8-7-25-21(2)36(33-28(25)26)19-39-12-13-40(3,4)5/h6,9,14,17,22,26,37H,7-8,10-13,15-16,18-19H2,1-5H3,(H,32,38)/t22-,26+/m0/s1.
What are the key properties of 1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide?
1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide has a molecular weight of 569.78 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 154964002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).