(3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

C42H59F2N7O4Si — CID 171613234

IUPAC(3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1cc2c(cnn2C2CCCCO2)c(-c2ncc3c(N4CCC[C@@H](O)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H59F2N7O4Si/c1-27-20-33-31(23-46-51(33)34-14-7-8-18-53-34)35(30(27)13-10-19-55-56(5,6)41(2,3)4)38-36(44)37-32(22-45-38)39(49-16-9-12-29(52)25-49)48-40(47-37)54-26-42-15-11-17-50(42)24-28(43)21-42/h20,22-23,28-29,34,52H,7-19,21,24-26H2,1-6H3/t28-,29-,34?,42+/m1/s1
InChIKeyDPQSDSDXNPEJAT-WXPQJSCFSA-N
MW792.06 g/mol
LogP8.06
Rot. Bonds11

About (3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

(3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 171613234) has the molecular formula C42H59F2N7O4Si and a molecular weight of 792.06 g/mol. Its IUPAC name is (3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
PubChem CID171613234
Molecular FormulaC42H59F2N7O4Si
Molecular Weight792.06 g/mol
Exact Mass791.44
IUPAC Name(3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1cc2c(cnn2C2CCCCO2)c(-c2ncc3c(N4CCC[C@@H](O)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H59F2N7O4Si/c1-27-20-33-31(23-46-51(33)34-14-7-8-18-53-34)35(30(27)13-10-19-55-56(5,6)41(2,3)4)38-36(44)37-32(22-45-38)39(49-16-9-12-29(52)25-49)48-40(47-37)54-26-42-15-11-17-50(42)24-28(43)21-42/h20,22-23,28-29,34,52H,7-19,21,24-26H2,1-6H3/t28-,29-,34?,42+/m1/s1
InChIKeyDPQSDSDXNPEJAT-WXPQJSCFSA-N
XLogP8.06
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.06
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (CID 171613234) is (3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is Cc1cc2c(cnn2C2CCCCO2)c(-c2ncc3c(N4CCC[C@@H](O)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is DPQSDSDXNPEJAT-WXPQJSCFSA-N. The full InChI is InChI=1S/C42H59F2N7O4Si/c1-27-20-33-31(23-46-51(33)34-14-7-8-18-53-34)35(30(27)13-10-19-55-56(5,6)41(2,3)4)38-36(44)37-32(22-45-38)39(49-16-9-12-29(52)25-49)48-40(47-37)54-26-42-15-11-17-50(42)24-28(43)21-42/h20,22-23,28-29,34,52H,7-19,21,24-26H2,1-6H3/t28-,29-,34?,42+/m1/s1.
What are the key properties of (3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
(3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 792.06 g/mol, XLogP of 8.06, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[7-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 171613234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).