N-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide

C49H48Cl2F2N8O2 — CID 123593960

IUPACN-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(CC1CNCC(c2cc(F)cc(CNc3cccc(-c4cc(NC(=O)C5CCCNC5)ncc4Cl)c3)c2)C1)Nc1cc(-c2cccc(NCc3ccc(F)cc3)c2)c(Cl)cn1
InChIInChI=1S/C49H48Cl2F2N8O2/c50-44-28-58-46(21-42(44)33-4-1-7-40(19-33)56-24-30-9-11-38(52)12-10-30)60-48(62)17-32-15-37(27-55-23-32)36-14-31(16-39(53)18-36)25-57-41-8-2-5-34(20-41)43-22-47(59-29-45(43)51)61-49(63)35-6-3-13-54-26-35/h1-2,4-5,7-12,14,16,18-22,28-29,32,35,37,54-57H,3,6,13,15,17,23-27H2,(H,58,60,62)(H,59,61,63)
InChIKeyOHSWIWALLLQIQE-UHFFFAOYSA-N
MW889.88 g/mol
LogP10.28
Rot. Bonds14

About N-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide

N-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 123593960) has the molecular formula C49H48Cl2F2N8O2 and a molecular weight of 889.88 g/mol. Its IUPAC name is N-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID123593960
Molecular FormulaC49H48Cl2F2N8O2
Molecular Weight889.88 g/mol
Exact Mass888.32
IUPAC NameN-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(CC1CNCC(c2cc(F)cc(CNc3cccc(-c4cc(NC(=O)C5CCCNC5)ncc4Cl)c3)c2)C1)Nc1cc(-c2cccc(NCc3ccc(F)cc3)c2)c(Cl)cn1
InChIInChI=1S/C49H48Cl2F2N8O2/c50-44-28-58-46(21-42(44)33-4-1-7-40(19-33)56-24-30-9-11-38(52)12-10-30)60-48(62)17-32-15-37(27-55-23-32)36-14-31(16-39(53)18-36)25-57-41-8-2-5-34(20-41)43-22-47(59-29-45(43)51)61-49(63)35-6-3-13-54-26-35/h1-2,4-5,7-12,14,16,18-22,28-29,32,35,37,54-57H,3,6,13,15,17,23-27H2,(H,58,60,62)(H,59,61,63)
InChIKeyOHSWIWALLLQIQE-UHFFFAOYSA-N
XLogP10.28
TPSA132.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.88
LogP ≤ 510.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(R)-N-(5-chloro-4-(3-fluoro-5-(((tetrahydro-2H-pyran-4-yl)methyl)amino)phenyl)pyridin-2-yl)piperidine-3-carboxamide
CID 50991418
(3S)-N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide
CID 50991420
(R)-piperidine-3-carboxylic acid (5-chloro-4-{2-fluoro-5-[(tetrahydro-pyran-4-ylmethyl)-amino]-phenyl}-pyridin-2-yl)-amide
CID 50991421
N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
CID 50991580
N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexanecarboxamide
CID 60141894
(R)-piperidine-3-carboxylic acid [5'-chloro-6-(3-fluoro-benzylamino)-[2,4]bipyridinyl-2'-yl]-amide
CID 60142582
N-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide
CID 67033587
N-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]piperidine-3-carboxamide
CID 67035218
(3S)-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
CID 67043296
2-[6-(2-Chloro-4-fluorophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101082
2-[6-(2-Chloro-5-fluorophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101207
2-[6-(2-Chloro-6-fluorophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101490

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide (CID 123593960) is N-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide is O=C(CC1CNCC(c2cc(F)cc(CNc3cccc(-c4cc(NC(=O)C5CCCNC5)ncc4Cl)c3)c2)C1)Nc1cc(-c2cccc(NCc3ccc(F)cc3)c2)c(Cl)cn1.
What is the InChIKey of N-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is OHSWIWALLLQIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48Cl2F2N8O2/c50-44-28-58-46(21-42(44)33-4-1-7-40(19-33)56-24-30-9-11-38(52)12-10-30)60-48(62)17-32-15-37(27-55-23-32)36-14-31(16-39(53)18-36)25-57-41-8-2-5-34(20-41)43-22-47(59-29-45(43)51)61-49(63)35-6-3-13-54-26-35/h1-2,4-5,7-12,14,16,18-22,28-29,32,35,37,54-57H,3,6,13,15,17,23-27H2,(H,58,60,62)(H,59,61,63).
What are the key properties of N-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide?
N-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 889.88 g/mol, XLogP of 10.28, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-[[3-[5-[2-[[5-chloro-4-[3-[(4-fluorophenyl)methylamino]phenyl]-2-pyridinyl]amino]-2-oxoethyl]piperidin-3-yl]-5-fluorophenyl]methylamino]phenyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 123593960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).