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

C48H58Cl2F2N8O4 — CID 123827274

IUPACN-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)ccc2F)CC(C2CNCC(C(=O)Nc3cc(-c4ccc(F)c(NCC5CCOCC5)c4)c(Cl)cn3)C2)O1
InChIInChI=1S/C48H58Cl2F2N8O4/c1-48(2)20-29(22-56-42-17-31(6-8-40(42)52)35-18-44(57-26-37(35)49)59-46(61)32-4-3-11-53-23-32)14-43(64-48)33-15-34(25-54-24-33)47(62)60-45-19-36(38(50)27-58-45)30-5-7-39(51)41(16-30)55-21-28-9-12-63-13-10-28/h5-8,16-19,26-29,32-34,43,53-56H,3-4,9-15,20-25H2,1-2H3,(H,57,59,61)(H,58,60,62)
InChIKeyZMRWASACHORJDQ-UHFFFAOYSA-N
MW919.95 g/mol
LogP9.02
Rot. Bonds13

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

N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide (PubChem CID 123827274) has the molecular formula C48H58Cl2F2N8O4 and a molecular weight of 919.95 g/mol. Its IUPAC name is N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide
PubChem CID123827274
Molecular FormulaC48H58Cl2F2N8O4
Molecular Weight919.95 g/mol
Exact Mass918.39
IUPAC NameN-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)ccc2F)CC(C2CNCC(C(=O)Nc3cc(-c4ccc(F)c(NCC5CCOCC5)c4)c(Cl)cn3)C2)O1
InChIInChI=1S/C48H58Cl2F2N8O4/c1-48(2)20-29(22-56-42-17-31(6-8-40(42)52)35-18-44(57-26-37(35)49)59-46(61)32-4-3-11-53-23-32)14-43(64-48)33-15-34(25-54-24-33)47(62)60-45-19-36(38(50)27-58-45)30-5-7-39(51)41(16-30)55-21-28-9-12-63-13-10-28/h5-8,16-19,26-29,32-34,43,53-56H,3-4,9-15,20-25H2,1-2H3,(H,57,59,61)(H,58,60,62)
InChIKeyZMRWASACHORJDQ-UHFFFAOYSA-N
XLogP9.02
TPSA150.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.95
LogP ≤ 59.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
(3S)-N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 68075322

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide (CID 123827274) is N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide is CC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)ccc2F)CC(C2CNCC(C(=O)Nc3cc(-c4ccc(F)c(NCC5CCOCC5)c4)c(Cl)cn3)C2)O1.
What is the InChIKey of N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide?
The InChIKey is ZMRWASACHORJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58Cl2F2N8O4/c1-48(2)20-29(22-56-42-17-31(6-8-40(42)52)35-18-44(57-26-37(35)49)59-46(61)32-4-3-11-53-23-32)14-43(64-48)33-15-34(25-54-24-33)47(62)60-45-19-36(38(50)27-58-45)30-5-7-39(51)41(16-30)55-21-28-9-12-63-13-10-28/h5-8,16-19,26-29,32-34,43,53-56H,3-4,9-15,20-25H2,1-2H3,(H,57,59,61)(H,58,60,62).
What are the key properties of N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide?
N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide has a molecular weight of 919.95 g/mol, XLogP of 9.02, 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-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 123827274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).