(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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Related Compounds

Trans-4-[(4-{4-[3-(Methylsulfonyl)propoxy]-1h-Indazol-1-Yl}pyrimidin-2-Yl)amino]cyclohexanol
CID 59743327
4-[[4-[4-(2-Methylsulfonylethoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 59743400
2-[4-[[4-[4-(3-Methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol
CID 59743407
N-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide
CID 59743477
US10246456, Example 510
CID 118663577
US10246456, Example 514
CID 118663777
US10246456, Example 523
CID 118663802
US10246456, Example 594
CID 118663835
US10246456, Example 598
CID 118664016
US10246456, Example 526
CID 118664083
US10246456, Example 438
CID 118664084
US10246456, Example 502
CID 118664395

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).