1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione

C57H66FN11O6 — CID 170668358

IUPAC1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@@H]4CCN(C(=O)C5CCC(Oc6ccc(N7CCC(=O)NC7=O)cn6)CC5)C4)CC3)nc(Nc3ccccc3F)c21
InChIInChI=1S/C57H66FN11O6/c1-35(2)68-34-60-47-31-46(62-52(51(47)68)61-45-9-5-4-8-44(45)58)37-12-16-43-48(28-37)69(41-29-40(30-41)64-22-6-3-7-23-64)55(73)57(43)20-26-65(27-21-57)54(72)38-18-24-66(33-38)53(71)36-10-14-42(15-11-36)75-50-17-13-39(32-59-50)67-25-19-49(70)63-56(67)74/h4-5,8-9,12-13,16-17,28,31-32,34-36,38,40-42H,3,6-7,10-11,14-15,18-27,29-30,33H2,1-2H3,(H,61,62)(H,63,70,74)/t36?,38-,40?,41?,42?/m1/s1
InChIKeyKMWDHMRTBDPZDO-UUWGEXPISA-N
MW1020.22 g/mol
LogP8.11
Rot. Bonds11

About 1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione

1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione (PubChem CID 170668358) has the molecular formula C57H66FN11O6 and a molecular weight of 1020.22 g/mol. Its IUPAC name is 1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione
PubChem CID170668358
Molecular FormulaC57H66FN11O6
Molecular Weight1020.22 g/mol
Exact Mass1019.52
IUPAC Name1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@@H]4CCN(C(=O)C5CCC(Oc6ccc(N7CCC(=O)NC7=O)cn6)CC5)C4)CC3)nc(Nc3ccccc3F)c21
InChIInChI=1S/C57H66FN11O6/c1-35(2)68-34-60-47-31-46(62-52(51(47)68)61-45-9-5-4-8-44(45)58)37-12-16-43-48(28-37)69(41-29-40(30-41)64-22-6-3-7-23-64)55(73)57(43)20-26-65(27-21-57)54(72)38-18-24-66(33-38)53(71)36-10-14-42(15-11-36)75-50-17-13-39(32-59-50)67-25-19-49(70)63-56(67)74/h4-5,8-9,12-13,16-17,28,31-32,34-36,38,40-42H,3,6-7,10-11,14-15,18-27,29-30,33H2,1-2H3,(H,61,62)(H,63,70,74)/t36?,38-,40?,41?,42?/m1/s1
InChIKeyKMWDHMRTBDPZDO-UUWGEXPISA-N
XLogP8.11
TPSA178.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.22
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione (CID 170668358) is 1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@@H]4CCN(C(=O)C5CCC(Oc6ccc(N7CCC(=O)NC7=O)cn6)CC5)C4)CC3)nc(Nc3ccccc3F)c21.
What is the InChIKey of 1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione?
The InChIKey is KMWDHMRTBDPZDO-UUWGEXPISA-N. The full InChI is InChI=1S/C57H66FN11O6/c1-35(2)68-34-60-47-31-46(62-52(51(47)68)61-45-9-5-4-8-44(45)58)37-12-16-43-48(28-37)69(41-29-40(30-41)64-22-6-3-7-23-64)55(73)57(43)20-26-65(27-21-57)54(72)38-18-24-66(33-38)53(71)36-10-14-42(15-11-36)75-50-17-13-39(32-59-50)67-25-19-49(70)63-56(67)74/h4-5,8-9,12-13,16-17,28,31-32,34-36,38,40-42H,3,6-7,10-11,14-15,18-27,29-30,33H2,1-2H3,(H,61,62)(H,63,70,74)/t36?,38-,40?,41?,42?/m1/s1.
What are the key properties of 1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione?
1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione has a molecular weight of 1020.22 g/mol, XLogP of 8.11, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(3R)-3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170668358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).