N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide

C47H56Cl2F2N8O5 — CID 123867861

IUPACN-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide
SMILESCCC1(CNc2cc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)ccc2F)CCOC(C2CNCC(C(=O)Nc3cc(-c4ccc(F)c(NCC5CCOCC5)c4)c(Cl)cn3)O2)C1
InChIInChI=1S/C47H56Cl2F2N8O5/c1-2-47(27-57-39-17-30(6-8-37(39)51)32-18-43(55-23-34(32)48)58-45(60)31-4-3-12-52-22-31)11-15-63-40(20-47)41-25-53-26-42(64-41)46(61)59-44-19-33(35(49)24-56-44)29-5-7-36(50)38(16-29)54-21-28-9-13-62-14-10-28/h5-8,16-19,23-24,28,31,40-42,52-54,57H,2-4,9-15,20-22,25-27H2,1H3,(H,55,58,60)(H,56,59,61)
InChIKeyWCANWCNNPAFKTH-UHFFFAOYSA-N
MW921.92 g/mol
LogP8.16
Rot. Bonds14

About N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide

N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide (PubChem CID 123867861) has the molecular formula C47H56Cl2F2N8O5 and a molecular weight of 921.92 g/mol. Its IUPAC name is N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide
PubChem CID123867861
Molecular FormulaC47H56Cl2F2N8O5
Molecular Weight921.92 g/mol
Exact Mass920.37
IUPAC NameN-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide
SMILESCCC1(CNc2cc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)ccc2F)CCOC(C2CNCC(C(=O)Nc3cc(-c4ccc(F)c(NCC5CCOCC5)c4)c(Cl)cn3)O2)C1
InChIInChI=1S/C47H56Cl2F2N8O5/c1-2-47(27-57-39-17-30(6-8-37(39)51)32-18-43(55-23-34(32)48)58-45(60)31-4-3-12-52-22-31)11-15-63-40(20-47)41-25-53-26-42(64-41)46(61)59-44-19-33(35(49)24-56-44)29-5-7-36(50)38(16-29)54-21-28-9-13-62-14-10-28/h5-8,16-19,23-24,28,31,40-42,52-54,57H,2-4,9-15,20-22,25-27H2,1H3,(H,55,58,60)(H,56,59,61)
InChIKeyWCANWCNNPAFKTH-UHFFFAOYSA-N
XLogP8.16
TPSA159.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500921.92
LogP ≤ 58.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide?
The IUPAC name of N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide (CID 123867861) is N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide?
The canonical SMILES for N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide is CCC1(CNc2cc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)ccc2F)CCOC(C2CNCC(C(=O)Nc3cc(-c4ccc(F)c(NCC5CCOCC5)c4)c(Cl)cn3)O2)C1.
What is the InChIKey of N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide?
The InChIKey is WCANWCNNPAFKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56Cl2F2N8O5/c1-2-47(27-57-39-17-30(6-8-37(39)51)32-18-43(55-23-34(32)48)58-45(60)31-4-3-12-52-22-31)11-15-63-40(20-47)41-25-53-26-42(64-41)46(61)59-44-19-33(35(49)24-56-44)29-5-7-36(50)38(16-29)54-21-28-9-13-62-14-10-28/h5-8,16-19,23-24,28,31,40-42,52-54,57H,2-4,9-15,20-22,25-27H2,1H3,(H,55,58,60)(H,56,59,61).
What are the key properties of N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide?
N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide has a molecular weight of 921.92 g/mol, XLogP of 8.16, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-6-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide is sourced from PubChem (CID 123867861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).