5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide

C45H53Cl2FN8O5 — CID 123572284

IUPAC5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(NCC3CCOCC3)ccc2Cl)c(F)cn1)C1CNCC(C2CC(CNc3cccc(-c4cc(NC(=O)C5CNCC5O)ncc4Cl)c3)CCO2)C1
InChIInChI=1S/C45H53Cl2FN8O5/c46-37-5-4-32(51-18-26-6-9-60-10-7-26)15-34(37)35-17-43(54-24-39(35)48)55-44(58)30-13-29(20-49-21-30)41-12-27(8-11-61-41)19-52-31-3-1-2-28(14-31)33-16-42(53-23-38(33)47)56-45(59)36-22-50-25-40(36)57/h1-5,14-17,23-24,26-27,29-30,36,40-41,49-52,57H,6-13,18-22,25H2,(H,53,56,59)(H,54,55,58)
InChIKeyYAIAEWDFEQGZGK-UHFFFAOYSA-N
MW875.87 g/mol
LogP6.69
Rot. Bonds13

About 5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide

5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 123572284) has the molecular formula C45H53Cl2FN8O5 and a molecular weight of 875.87 g/mol. Its IUPAC name is 5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
PubChem CID123572284
Molecular FormulaC45H53Cl2FN8O5
Molecular Weight875.87 g/mol
Exact Mass874.35
IUPAC Name5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(NCC3CCOCC3)ccc2Cl)c(F)cn1)C1CNCC(C2CC(CNc3cccc(-c4cc(NC(=O)C5CNCC5O)ncc4Cl)c3)CCO2)C1
InChIInChI=1S/C45H53Cl2FN8O5/c46-37-5-4-32(51-18-26-6-9-60-10-7-26)15-34(37)35-17-43(54-24-39(35)48)55-44(58)30-13-29(20-49-21-30)41-12-27(8-11-61-41)19-52-31-3-1-2-28(14-31)33-16-42(53-23-38(33)47)56-45(59)36-22-50-25-40(36)57/h1-5,14-17,23-24,26-27,29-30,36,40-41,49-52,57H,6-13,18-22,25H2,(H,53,56,59)(H,54,55,58)
InChIKeyYAIAEWDFEQGZGK-UHFFFAOYSA-N
XLogP6.69
TPSA170.79 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500875.87
LogP ≤ 56.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of 5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide (CID 123572284) is 5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for 5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for 5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2cc(NCC3CCOCC3)ccc2Cl)c(F)cn1)C1CNCC(C2CC(CNc3cccc(-c4cc(NC(=O)C5CNCC5O)ncc4Cl)c3)CCO2)C1.
What is the InChIKey of 5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is YAIAEWDFEQGZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53Cl2FN8O5/c46-37-5-4-32(51-18-26-6-9-60-10-7-26)15-34(37)35-17-43(54-24-39(35)48)55-44(58)30-13-29(20-49-21-30)41-12-27(8-11-61-41)19-52-31-3-1-2-28(14-31)33-16-42(53-23-38(33)47)56-45(59)36-22-50-25-40(36)57/h1-5,14-17,23-24,26-27,29-30,36,40-41,49-52,57H,6-13,18-22,25H2,(H,53,56,59)(H,54,55,58).
What are the key properties of 5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?
5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 875.87 g/mol, XLogP of 6.69, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 123572284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).