1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C59H58F4N12O8 — CID 87373399

IUPAC1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5C5CC5(C(N)=O)C(=O)N(c5ccc(F)cc5)c5ccc(Oc6ccnc(NC(=O)N7CCC7)c6)cc5F)c5ccc(F)cc5)c(F)c4)ccn3)CC2)CC1
InChIInChI=1S/C59H58F4N12O8/c1-70-25-27-71(28-26-70)37-17-23-73(24-18-37)57(81)69-51-32-43(16-20-67-51)83-41-12-14-49(47(63)30-41)75(39-9-5-36(61)6-10-39)55(79)59(53(65)77)34-45(59)44-33-58(44,52(64)76)54(78)74(38-7-3-35(60)4-8-38)48-13-11-40(29-46(48)62)82-42-15-19-66-50(31-42)68-56(80)72-21-2-22-72/h3-16,19-20,29-32,37,44-45H,2,17-18,21-28,33-34H2,1H3,(H2,64,76)(H2,65,77)(H,66,68,80)(H,67,69,81)
InChIKeyNYZDYKIHIZVKHL-UHFFFAOYSA-N
MW1139.18 g/mol
LogP8.11
Rot. Bonds16

About 1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 87373399) has the molecular formula C59H58F4N12O8 and a molecular weight of 1139.18 g/mol. Its IUPAC name is 1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID87373399
Molecular FormulaC59H58F4N12O8
Molecular Weight1139.18 g/mol
Exact Mass1138.44
IUPAC Name1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5C5CC5(C(N)=O)C(=O)N(c5ccc(F)cc5)c5ccc(Oc6ccnc(NC(=O)N7CCC7)c6)cc5F)c5ccc(F)cc5)c(F)c4)ccn3)CC2)CC1
InChIInChI=1S/C59H58F4N12O8/c1-70-25-27-71(28-26-70)37-17-23-73(24-18-37)57(81)69-51-32-43(16-20-67-51)83-41-12-14-49(47(63)30-41)75(39-9-5-36(61)6-10-39)55(79)59(53(65)77)34-45(59)44-33-58(44,52(64)76)54(78)74(38-7-3-35(60)4-8-38)48-13-11-40(29-46(48)62)82-42-15-19-66-50(31-42)68-56(80)72-21-2-22-72/h3-16,19-20,29-32,37,44-45H,2,17-18,21-28,33-34H2,1H3,(H2,64,76)(H2,65,77)(H,66,68,80)(H,67,69,81)
InChIKeyNYZDYKIHIZVKHL-UHFFFAOYSA-N
XLogP8.11
TPSA242.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.18
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 87373399) is 1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5C5CC5(C(N)=O)C(=O)N(c5ccc(F)cc5)c5ccc(Oc6ccnc(NC(=O)N7CCC7)c6)cc5F)c5ccc(F)cc5)c(F)c4)ccn3)CC2)CC1.
What is the InChIKey of 1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is NYZDYKIHIZVKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58F4N12O8/c1-70-25-27-71(28-26-70)37-17-23-73(24-18-37)57(81)69-51-32-43(16-20-67-51)83-41-12-14-49(47(63)30-41)75(39-9-5-36(61)6-10-39)55(79)59(53(65)77)34-45(59)44-33-58(44,52(64)76)54(78)74(38-7-3-35(60)4-8-38)48-13-11-40(29-46(48)62)82-42-15-19-66-50(31-42)68-56(80)72-21-2-22-72/h3-16,19-20,29-32,37,44-45H,2,17-18,21-28,33-34H2,1H3,(H2,64,76)(H2,65,77)(H,66,68,80)(H,67,69,81).
What are the key properties of 1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 1139.18 g/mol, XLogP of 8.11, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-2-fluorophenyl]-2-[2-carbamoyl-2-[[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-(4-fluorophenyl)carbamoyl]cyclopropyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 87373399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).