3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide

C61H74F4N10O6SSi — CID 162027655

IUPAC3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC1CC([C@H](NS(=O)C(C)(C)C)c2cccc(-c3cc(OCC(F)F)c4cnn(-c5cccc(CO[Si](C)(C)C(C)(C)C)n5)c4c3)n2)C1.N[C@H](c1cccc(-c2cc(OCC(F)F)c3cnn(-c4cccc(CO)n4)c3c2)n1)C1CC(O)C1
InChIInChI=1S/C36H49F2N5O3SSi.C25H25F2N5O3/c1-23-16-25(17-23)34(42-47(44)35(2,3)4)29-14-11-13-28(41-29)24-18-30-27(31(19-24)45-22-32(37)38)20-39-43(30)33-15-10-12-26(40-33)21-46-48(8,9)36(5,6)7;26-23(27)13-35-22-10-14(19-4-2-5-20(31-19)25(28)15-7-17(34)8-15)9-21-18(22)11-29-32(21)24-6-1-3-16(12-33)30-24/h10-15,18-20,23,25,32,34,42H,16-17,21-22H2,1-9H3;1-6,9-11,15,17,23,25,33-34H,7-8,12-13,28H2/t23?,25?,34-,47?;15?,17?,25-/m00/s1
InChIKeyYVPFZIZYGOKIKM-JMOKLWBPSA-N
MW1179.47 g/mol
LogP12.18
Rot. Bonds20

About 3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide

3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 162027655) has the molecular formula C61H74F4N10O6SSi and a molecular weight of 1179.47 g/mol. Its IUPAC name is 3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID162027655
Molecular FormulaC61H74F4N10O6SSi
Molecular Weight1179.47 g/mol
Exact Mass1178.52
IUPAC Name3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC1CC([C@H](NS(=O)C(C)(C)C)c2cccc(-c3cc(OCC(F)F)c4cnn(-c5cccc(CO[Si](C)(C)C(C)(C)C)n5)c4c3)n2)C1.N[C@H](c1cccc(-c2cc(OCC(F)F)c3cnn(-c4cccc(CO)n4)c3c2)n1)C1CC(O)C1
InChIInChI=1S/C36H49F2N5O3SSi.C25H25F2N5O3/c1-23-16-25(17-23)34(42-47(44)35(2,3)4)29-14-11-13-28(41-29)24-18-30-27(31(19-24)45-22-32(37)38)20-39-43(30)33-15-10-12-26(40-33)21-46-48(8,9)36(5,6)7;26-23(27)13-35-22-10-14(19-4-2-5-20(31-19)25(28)15-7-17(34)8-15)9-21-18(22)11-29-32(21)24-6-1-3-16(12-33)30-24/h10-15,18-20,23,25,32,34,42H,16-17,21-22H2,1-9H3;1-6,9-11,15,17,23,25,33-34H,7-8,12-13,28H2/t23?,25?,34-,47?;15?,17?,25-/m00/s1
InChIKeyYVPFZIZYGOKIKM-JMOKLWBPSA-N
XLogP12.18
TPSA210.47 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.47
LogP ≤ 512.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of 3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide (CID 162027655) is 3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for 3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for 3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide is CC1CC([C@H](NS(=O)C(C)(C)C)c2cccc(-c3cc(OCC(F)F)c4cnn(-c5cccc(CO[Si](C)(C)C(C)(C)C)n5)c4c3)n2)C1.N[C@H](c1cccc(-c2cc(OCC(F)F)c3cnn(-c4cccc(CO)n4)c3c2)n1)C1CC(O)C1.
What is the InChIKey of 3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is YVPFZIZYGOKIKM-JMOKLWBPSA-N. The full InChI is InChI=1S/C36H49F2N5O3SSi.C25H25F2N5O3/c1-23-16-25(17-23)34(42-47(44)35(2,3)4)29-14-11-13-28(41-29)24-18-30-27(31(19-24)45-22-32(37)38)20-39-43(30)33-15-10-12-26(40-33)21-46-48(8,9)36(5,6)7;26-23(27)13-35-22-10-14(19-4-2-5-20(31-19)25(28)15-7-17(34)8-15)9-21-18(22)11-29-32(21)24-6-1-3-16(12-33)30-24/h10-15,18-20,23,25,32,34,42H,16-17,21-22H2,1-9H3;1-6,9-11,15,17,23,25,33-34H,7-8,12-13,28H2/t23?,25?,34-,47?;15?,17?,25-/m00/s1.
What are the key properties of 3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide?
3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 1179.47 g/mol, XLogP of 12.18, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino-[6-[4-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol;N-[(S)-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-4-(2,2-difluoroethoxy)indazol-6-yl]-2-pyridinyl]-(3-methylcyclobutyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162027655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).