N-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide

C47H46Cl2FN9O2 — CID 123707581

IUPACN-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cccc(NCc3cccc(C4CNCC(C(=O)Nc5cc(-c6cccc(NCc7cncc(F)c7)c6)c(Cl)cn5)C4)c3)c2)c(Cl)cn1)C1CCCNC1
InChIInChI=1S/C47H46Cl2FN9O2/c48-42-27-56-44(58-46(60)34-9-4-12-51-23-34)18-40(42)32-7-2-10-38(16-32)54-21-29-5-1-6-31(13-29)35-15-36(25-53-24-35)47(61)59-45-19-41(43(49)28-57-45)33-8-3-11-39(17-33)55-22-30-14-37(50)26-52-20-30/h1-3,5-8,10-11,13-14,16-20,26-28,34-36,51,53-55H,4,9,12,15,21-25H2,(H,56,58,60)(H,57,59,61)
InChIKeyCKHLCHWTBDCBHF-UHFFFAOYSA-N
MW858.85 g/mol
LogP9.15
Rot. Bonds13

About N-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide

N-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 123707581) has the molecular formula C47H46Cl2FN9O2 and a molecular weight of 858.85 g/mol. Its IUPAC name is N-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide
PubChem CID123707581
Molecular FormulaC47H46Cl2FN9O2
Molecular Weight858.85 g/mol
Exact Mass857.31
IUPAC NameN-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cccc(NCc3cccc(C4CNCC(C(=O)Nc5cc(-c6cccc(NCc7cncc(F)c7)c6)c(Cl)cn5)C4)c3)c2)c(Cl)cn1)C1CCCNC1
InChIInChI=1S/C47H46Cl2FN9O2/c48-42-27-56-44(58-46(60)34-9-4-12-51-23-34)18-40(42)32-7-2-10-38(16-32)54-21-29-5-1-6-31(13-29)35-15-36(25-53-24-35)47(61)59-45-19-41(43(49)28-57-45)33-8-3-11-39(17-33)55-22-30-14-37(50)26-52-20-30/h1-3,5-8,10-11,13-14,16-20,26-28,34-36,51,53-55H,4,9,12,15,21-25H2,(H,56,58,60)(H,57,59,61)
InChIKeyCKHLCHWTBDCBHF-UHFFFAOYSA-N
XLogP9.15
TPSA144.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.85
LogP ≤ 59.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze N-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-phenylpyrrolidine-1,2-dicarboxamide
CID 137359360
6-[bis(4-chlorophenyl)methyl]-4-[(1-pyridin-2-ylpiperidin-4-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 124037210
(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
[4-[[5-Chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 58127147
2-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 58284775
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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide (CID 123707581) is N-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2cccc(NCc3cccc(C4CNCC(C(=O)Nc5cc(-c6cccc(NCc7cncc(F)c7)c6)c(Cl)cn5)C4)c3)c2)c(Cl)cn1)C1CCCNC1.
What is the InChIKey of N-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide?
The InChIKey is CKHLCHWTBDCBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46Cl2FN9O2/c48-42-27-56-44(58-46(60)34-9-4-12-51-23-34)18-40(42)32-7-2-10-38(16-32)54-21-29-5-1-6-31(13-29)35-15-36(25-53-24-35)47(61)59-45-19-41(43(49)28-57-45)33-8-3-11-39(17-33)55-22-30-14-37(50)26-52-20-30/h1-3,5-8,10-11,13-14,16-20,26-28,34-36,51,53-55H,4,9,12,15,21-25H2,(H,56,58,60)(H,57,59,61).
What are the key properties of N-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide?
N-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 858.85 g/mol, XLogP of 9.15, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-2-pyridinyl]-5-[3-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 123707581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).