5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C52H60F2N8O3 — CID 171767102

IUPAC5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@]6(CCO6)C5)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc9cnn(C)c9c8)CC6)C7)CC5)nc4c3F)c12
InChIInChI=1S/C52H60F2N8O3/c1-3-39-42(53)8-7-35-23-38(63)25-40(44(35)39)46-45(54)47-41(29-55-46)48(62-17-4-11-52(31-62)16-22-65-52)58-49(57-47)64-32-51(12-13-51)30-60-20-14-50(15-21-60)26-37(27-50)61-18-9-33(10-19-61)34-5-6-36-28-56-59(2)43(36)24-34/h5-8,23-25,28-29,33,37,63H,3-4,9-22,26-27,30-32H2,1-2H3/t52-/m0/s1
InChIKeySGLPBPLKQHZEOU-MPLRIKRWSA-N
MW883.10 g/mol
LogP9.32
Rot. Bonds10

About 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 171767102) has the molecular formula C52H60F2N8O3 and a molecular weight of 883.10 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID171767102
Molecular FormulaC52H60F2N8O3
Molecular Weight883.10 g/mol
Exact Mass882.48
IUPAC Name5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@]6(CCO6)C5)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc9cnn(C)c9c8)CC6)C7)CC5)nc4c3F)c12
InChIInChI=1S/C52H60F2N8O3/c1-3-39-42(53)8-7-35-23-38(63)25-40(44(35)39)46-45(54)47-41(29-55-46)48(62-17-4-11-52(31-62)16-22-65-52)58-49(57-47)64-32-51(12-13-51)30-60-20-14-50(15-21-60)26-37(27-50)61-18-9-33(10-19-61)34-5-6-36-28-56-59(2)43(36)24-34/h5-8,23-25,28-29,33,37,63H,3-4,9-22,26-27,30-32H2,1-2H3/t52-/m0/s1
InChIKeySGLPBPLKQHZEOU-MPLRIKRWSA-N
XLogP9.32
TPSA104.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.10
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 171767102) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@]6(CCO6)C5)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc9cnn(C)c9c8)CC6)C7)CC5)nc4c3F)c12.
What is the InChIKey of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is SGLPBPLKQHZEOU-MPLRIKRWSA-N. The full InChI is InChI=1S/C52H60F2N8O3/c1-3-39-42(53)8-7-35-23-38(63)25-40(44(35)39)46-45(54)47-41(29-55-46)48(62-17-4-11-52(31-62)16-22-65-52)58-49(57-47)64-32-51(12-13-51)30-60-20-14-50(15-21-60)26-37(27-50)61-18-9-33(10-19-61)34-5-6-36-28-56-59(2)43(36)24-34/h5-8,23-25,28-29,33,37,63H,3-4,9-22,26-27,30-32H2,1-2H3/t52-/m0/s1.
What are the key properties of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 883.10 g/mol, XLogP of 9.32, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[[2-[4-(1-methylindazol-6-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 171767102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).