N-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide

C24H24F3N7O3 — CID 69453486

IUPACN-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide
SMILESCCOc1ccc(F)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ncc(F)cc3F)CC2)nc1
InChIInChI=1S/C24H24F3N7O3/c1-2-37-20-5-3-15(25)12-19(20)31-23(35)30-17-4-6-21(28-14-17)33-7-9-34(10-8-33)24(36)32-22-18(27)11-16(26)13-29-22/h3-6,11-14H,2,7-10H2,1H3,(H,29,32,36)(H2,30,31,35)
InChIKeyDHOLQEZUTKKWHM-UHFFFAOYSA-N
MW515.50 g/mol
LogP4.29
Rot. Bonds6

About N-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide

N-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 69453486) has the molecular formula C24H24F3N7O3 and a molecular weight of 515.50 g/mol. Its IUPAC name is N-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide
PubChem CID69453486
Molecular FormulaC24H24F3N7O3
Molecular Weight515.50 g/mol
Exact Mass515.19
IUPAC NameN-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide
SMILESCCOc1ccc(F)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ncc(F)cc3F)CC2)nc1
InChIInChI=1S/C24H24F3N7O3/c1-2-37-20-5-3-15(25)12-19(20)31-23(35)30-17-4-6-21(28-14-17)33-7-9-34(10-8-33)24(36)32-22-18(27)11-16(26)13-29-22/h3-6,11-14H,2,7-10H2,1H3,(H,29,32,36)(H2,30,31,35)
InChIKeyDHOLQEZUTKKWHM-UHFFFAOYSA-N
XLogP4.29
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide (CID 69453486) is N-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide is CCOc1ccc(F)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ncc(F)cc3F)CC2)nc1.
What is the InChIKey of N-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is DHOLQEZUTKKWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O3/c1-2-37-20-5-3-15(25)12-19(20)31-23(35)30-17-4-6-21(28-14-17)33-7-9-34(10-8-33)24(36)32-22-18(27)11-16(26)13-29-22/h3-6,11-14H,2,7-10H2,1H3,(H,29,32,36)(H2,30,31,35).
What are the key properties of N-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide?
N-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 515.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-pyridinyl)-4-[5-[(2-ethoxy-5-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 69453486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).