(4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide

C37H52N6O2SSi — CID 140798312

IUPAC(4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide
SMILESCCC[C@@H](CC(C)(C)S(N)=O)c1cccc(-c2cc(C3=CCNCC3)c3cnn(-c4cccc(CO[Si](C)(C)C(C)(C)C)n4)c3c2)n1
InChIInChI=1S/C37H52N6O2SSi/c1-9-12-27(23-37(5,6)46(38)44)32-14-11-15-33(42-32)28-21-30(26-17-19-39-20-18-26)31-24-40-43(34(31)22-28)35-16-10-13-29(41-35)25-45-47(7,8)36(2,3)4/h10-11,13-17,21-22,24,27,39H,9,12,18-20,23,25,38H2,1-8H3/t27-,46?/m0/s1
InChIKeyDGJNXYSLZWTUAZ-TXSXBKFISA-N
MW673.02 g/mol
LogP8.06
Rot. Bonds12

About (4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide

(4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide (PubChem CID 140798312) has the molecular formula C37H52N6O2SSi and a molecular weight of 673.02 g/mol. Its IUPAC name is (4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide
PubChem CID140798312
Molecular FormulaC37H52N6O2SSi
Molecular Weight673.02 g/mol
Exact Mass672.36
IUPAC Name(4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide
SMILESCCC[C@@H](CC(C)(C)S(N)=O)c1cccc(-c2cc(C3=CCNCC3)c3cnn(-c4cccc(CO[Si](C)(C)C(C)(C)C)n4)c3c2)n1
InChIInChI=1S/C37H52N6O2SSi/c1-9-12-27(23-37(5,6)46(38)44)32-14-11-15-33(42-32)28-21-30(26-17-19-39-20-18-26)31-24-40-43(34(31)22-28)35-16-10-13-29(41-35)25-45-47(7,8)36(2,3)4/h10-11,13-17,21-22,24,27,39H,9,12,18-20,23,25,38H2,1-8H3/t27-,46?/m0/s1
InChIKeyDGJNXYSLZWTUAZ-TXSXBKFISA-N
XLogP8.06
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.02
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide?
The IUPAC name of (4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide (CID 140798312) is (4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide.
What is the SMILES notation for (4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide?
The canonical SMILES for (4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide is CCC[C@@H](CC(C)(C)S(N)=O)c1cccc(-c2cc(C3=CCNCC3)c3cnn(-c4cccc(CO[Si](C)(C)C(C)(C)C)n4)c3c2)n1.
What is the InChIKey of (4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide?
The InChIKey is DGJNXYSLZWTUAZ-TXSXBKFISA-N. The full InChI is InChI=1S/C37H52N6O2SSi/c1-9-12-27(23-37(5,6)46(38)44)32-14-11-15-33(42-32)28-21-30(26-17-19-39-20-18-26)31-24-40-43(34(31)22-28)35-16-10-13-29(41-35)25-45-47(7,8)36(2,3)4/h10-11,13-17,21-22,24,27,39H,9,12,18-20,23,25,38H2,1-8H3/t27-,46?/m0/s1.
What are the key properties of (4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide?
(4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide has a molecular weight of 673.02 g/mol, XLogP of 8.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)indazol-6-yl]-2-pyridinyl]-2-methylheptane-2-sulfinamide is sourced from PubChem (CID 140798312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).