(10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide

C43H50F2N10O5 — CID 170727878

IUPAC(10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)C[C@@H](CN3CCN5c6ccc(C(=O)N[C@H]7CCC(=O)NC7=O)nc6OC[C@H]5C3)CO4)nc2)N1CC(F)F
InChIInChI=1S/C43H50F2N10O5/c1-25-16-30-29-4-2-3-5-31(29)48-37(30)38(55(25)22-35(44)45)27-18-46-42(47-19-27)53-12-10-43(11-13-53)17-26(23-60-43)20-52-14-15-54-28(21-52)24-59-41-34(54)8-6-33(50-41)39(57)49-32-7-9-36(56)51-40(32)58/h2-6,8,18-19,25-26,28,32,35,38,48H,7,9-17,20-24H2,1H3,(H,49,57)(H,51,56,58)/t25-,26+,28-,32+,38-/m1/s1
InChIKeyYNHWAMPKCMEBHW-XGDKUVCVSA-N
MW824.93 g/mol
LogP3.45
Rot. Bonds8

About (10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide

(10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide (PubChem CID 170727878) has the molecular formula C43H50F2N10O5 and a molecular weight of 824.93 g/mol. Its IUPAC name is (10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

Compound Name(10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
PubChem CID170727878
Molecular FormulaC43H50F2N10O5
Molecular Weight824.93 g/mol
Exact Mass824.39
IUPAC Name(10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)C[C@@H](CN3CCN5c6ccc(C(=O)N[C@H]7CCC(=O)NC7=O)nc6OC[C@H]5C3)CO4)nc2)N1CC(F)F
InChIInChI=1S/C43H50F2N10O5/c1-25-16-30-29-4-2-3-5-31(29)48-37(30)38(55(25)22-35(44)45)27-18-46-42(47-19-27)53-12-10-43(11-13-53)17-26(23-60-43)20-52-14-15-54-28(21-52)24-59-41-34(54)8-6-33(50-41)39(57)49-32-7-9-36(56)51-40(32)58/h2-6,8,18-19,25-26,28,32,35,38,48H,7,9-17,20-24H2,1H3,(H,49,57)(H,51,56,58)/t25-,26+,28-,32+,38-/m1/s1
InChIKeyYNHWAMPKCMEBHW-XGDKUVCVSA-N
XLogP3.45
TPSA161.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.93
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
The IUPAC name of (10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide (CID 170727878) is (10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide.
What is the SMILES notation for (10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
The canonical SMILES for (10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)C[C@@H](CN3CCN5c6ccc(C(=O)N[C@H]7CCC(=O)NC7=O)nc6OC[C@H]5C3)CO4)nc2)N1CC(F)F.
What is the InChIKey of (10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
The InChIKey is YNHWAMPKCMEBHW-XGDKUVCVSA-N. The full InChI is InChI=1S/C43H50F2N10O5/c1-25-16-30-29-4-2-3-5-31(29)48-37(30)38(55(25)22-35(44)45)27-18-46-42(47-19-27)53-12-10-43(11-13-53)17-26(23-60-43)20-52-14-15-54-28(21-52)24-59-41-34(54)8-6-33(50-41)39(57)49-32-7-9-36(56)51-40(32)58/h2-6,8,18-19,25-26,28,32,35,38,48H,7,9-17,20-24H2,1H3,(H,49,57)(H,51,56,58)/t25-,26+,28-,32+,38-/m1/s1.
What are the key properties of (10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
(10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 824.93 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-12-[[(3S)-8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 170727878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).