N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide

C48H59Cl2FN8O4 — CID 123395525

IUPACN-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cccc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)c2)CC(C2CNCC(F)(C(=O)Nc3cc(-c4cccc(NCC5CCOCC5)c4)c(Cl)cn3)C2)O1
InChIInChI=1S/C48H59Cl2FN8O4/c1-47(2)21-31(24-55-37-10-4-6-32(18-37)38-19-43(56-27-40(38)49)58-45(60)34-8-5-13-52-25-34)16-42(63-47)35-22-48(51,29-53-26-35)46(61)59-44-20-39(41(50)28-57-44)33-7-3-9-36(17-33)54-23-30-11-14-62-15-12-30/h3-4,6-7,9-10,17-20,27-28,30-31,34-35,42,52-55H,5,8,11-16,21-26,29H2,1-2H3,(H,56,58,60)(H,57,59,61)
InChIKeyDEGXHMMDDMXGQZ-UHFFFAOYSA-N
MW901.96 g/mol
LogP8.84
Rot. Bonds13

About N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide

N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide (PubChem CID 123395525) has the molecular formula C48H59Cl2FN8O4 and a molecular weight of 901.96 g/mol. Its IUPAC name is N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide
PubChem CID123395525
Molecular FormulaC48H59Cl2FN8O4
Molecular Weight901.96 g/mol
Exact Mass900.40
IUPAC NameN-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cccc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)c2)CC(C2CNCC(F)(C(=O)Nc3cc(-c4cccc(NCC5CCOCC5)c4)c(Cl)cn3)C2)O1
InChIInChI=1S/C48H59Cl2FN8O4/c1-47(2)21-31(24-55-37-10-4-6-32(18-37)38-19-43(56-27-40(38)49)58-45(60)34-8-5-13-52-25-34)16-42(63-47)35-22-48(51,29-53-26-35)46(61)59-44-20-39(41(50)28-57-44)33-7-3-9-36(17-33)54-23-30-11-14-62-15-12-30/h3-4,6-7,9-10,17-20,27-28,30-31,34-35,42,52-55H,5,8,11-16,21-26,29H2,1-2H3,(H,56,58,60)(H,57,59,61)
InChIKeyDEGXHMMDDMXGQZ-UHFFFAOYSA-N
XLogP8.84
TPSA150.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.96
LogP ≤ 58.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Phenylpyridine derivative 1
CID 50991417
(R)-N-(5-chloro-4-(3-fluoro-5-(((tetrahydro-2H-pyran-4-yl)methyl)amino)phenyl)pyridin-2-yl)piperidine-3-carboxamide
CID 50991418
(R)-tert-butyl 3-(5-chloro-4-(3-fluoro-5-(((tetrahydro-2H-pyran-4-yl)methyl)amino)phenyl)pyridin-2-ylcarbamoyl)piperidine-1-carboxylate
CID 50991419
(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
Tert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67033260
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
(3R)-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
CID 67042805
(3R)-N-[5-chloro-4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
CID 67043171
(3R)-N-[5-chloro-4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
CID 67221755
(3R,6R)-N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]pyridin-2-yl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 68075305

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide (CID 123395525) is N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide is CC1(C)CC(CNc2cccc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)c2)CC(C2CNCC(F)(C(=O)Nc3cc(-c4cccc(NCC5CCOCC5)c4)c(Cl)cn3)C2)O1.
What is the InChIKey of N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide?
The InChIKey is DEGXHMMDDMXGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59Cl2FN8O4/c1-47(2)21-31(24-55-37-10-4-6-32(18-37)38-19-43(56-27-40(38)49)58-45(60)34-8-5-13-52-25-34)16-42(63-47)35-22-48(51,29-53-26-35)46(61)59-44-20-39(41(50)28-57-44)33-7-3-9-36(17-33)54-23-30-11-14-62-15-12-30/h3-4,6-7,9-10,17-20,27-28,30-31,34-35,42,52-55H,5,8,11-16,21-26,29H2,1-2H3,(H,56,58,60)(H,57,59,61).
What are the key properties of N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide?
N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide has a molecular weight of 901.96 g/mol, XLogP of 8.84, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide is sourced from PubChem (CID 123395525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).