(R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide

C29H37N5O5S2 — CID 118664105

IUPAC(R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide
SMILESCCC[C@H](N[S@](=O)C(C)(C)C)c1cccc(-c2cc(OCCS(C)(=O)=O)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C29H37N5O5S2/c1-6-9-25(33-40(36)29(2,3)4)24-12-8-11-23(32-24)20-16-26-22(27(17-20)39-14-15-41(5,37)38)18-30-34(26)28-13-7-10-21(19-35)31-28/h7-8,10-13,16-18,25,33,35H,6,9,14-15,19H2,1-5H3/t25-,40+/m0/s1
InChIKeyFWCUKSAMYRSVMZ-JNNQIRNFSA-N
MW599.78 g/mol
LogP4.29
Rot. Bonds12

About (R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide (PubChem CID 118664105) has the molecular formula C29H37N5O5S2 and a molecular weight of 599.78 g/mol. Its IUPAC name is (R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide
PubChem CID118664105
Molecular FormulaC29H37N5O5S2
Molecular Weight599.78 g/mol
Exact Mass599.22
IUPAC Name(R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide
SMILESCCC[C@H](N[S@](=O)C(C)(C)C)c1cccc(-c2cc(OCCS(C)(=O)=O)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C29H37N5O5S2/c1-6-9-25(33-40(36)29(2,3)4)24-12-8-11-23(32-24)20-16-26-22(27(17-20)39-14-15-41(5,37)38)18-30-34(26)28-13-7-10-21(19-35)31-28/h7-8,10-13,16-18,25,33,35H,6,9,14-15,19H2,1-5H3/t25-,40+/m0/s1
InChIKeyFWCUKSAMYRSVMZ-JNNQIRNFSA-N
XLogP4.29
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.78
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide (CID 118664105) is (R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide is CCC[C@H](N[S@](=O)C(C)(C)C)c1cccc(-c2cc(OCCS(C)(=O)=O)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of (R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide?
The InChIKey is FWCUKSAMYRSVMZ-JNNQIRNFSA-N. The full InChI is InChI=1S/C29H37N5O5S2/c1-6-9-25(33-40(36)29(2,3)4)24-12-8-11-23(32-24)20-16-26-22(27(17-20)39-14-15-41(5,37)38)18-30-34(26)28-13-7-10-21(19-35)31-28/h7-8,10-13,16-18,25,33,35H,6,9,14-15,19H2,1-5H3/t25-,40+/m0/s1.
What are the key properties of (R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide has a molecular weight of 599.78 g/mol, XLogP of 4.29, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-1-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methylsulfonylethoxy)indazol-6-yl]-2-pyridinyl]butyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118664105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).