N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide

C25H26F2N6O3 — CID 69450180

IUPACN-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCOc1c(C)cccc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ncc(F)cc3F)CC2)cc1
InChIInChI=1S/C25H26F2N6O3/c1-16-4-3-5-21(22(16)36-2)30-24(34)29-18-6-8-19(9-7-18)32-10-12-33(13-11-32)25(35)31-23-20(27)14-17(26)15-28-23/h3-9,14-15H,10-13H2,1-2H3,(H,28,31,35)(H2,29,30,34)
InChIKeyOLZZKBPGXUNJOW-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.67
Rot. Bonds5

About N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide

N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (PubChem CID 69450180) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
PubChem CID69450180
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC NameN-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCOc1c(C)cccc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ncc(F)cc3F)CC2)cc1
InChIInChI=1S/C25H26F2N6O3/c1-16-4-3-5-21(22(16)36-2)30-24(34)29-18-6-8-19(9-7-18)32-10-12-33(13-11-32)25(35)31-23-20(27)14-17(26)15-28-23/h3-9,14-15H,10-13H2,1-2H3,(H,28,31,35)(H2,29,30,34)
InChIKeyOLZZKBPGXUNJOW-UHFFFAOYSA-N
XLogP4.67
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide with MolForge

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Related Compounds

Way 100635
CID 5684
Mppf F-18
CID 449646
4-Fluoro-N-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-N-2-pyridinylbenzamide
CID 6603915
Fcway
CID 10048892
2,6-dimethylphenyl N-[4-fluoro-2-(propan-2-yloxy)phenyl]-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)carbamate
CID 11842847
2,6-dimethylphenyl N-(2-methoxyphenyl)-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)carbamate
CID 11844764
Mefway F-18
CID 11963740
1-(2-Methoxyphenyl)-3-(5-methylpyridin-2-yl)urea
CID 808195
4-(18F)fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-N-pyridin-2-yl(18F)benzamide
CID 449647
(carbonyl-11C)WAY-100635
CID 449645
4-Fluoro-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-methyl-N-pyridin-2-yl-benzamide
CID 10623356
N-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 762653

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (CID 69450180) is N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is COc1c(C)cccc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ncc(F)cc3F)CC2)cc1.
What is the InChIKey of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The InChIKey is OLZZKBPGXUNJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-16-4-3-5-21(22(16)36-2)30-24(34)29-18-6-8-19(9-7-18)32-10-12-33(13-11-32)25(35)31-23-20(27)14-17(26)15-28-23/h3-9,14-15H,10-13H2,1-2H3,(H,28,31,35)(H2,29,30,34).
What are the key properties of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide has a molecular weight of 496.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 69450180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).