N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide

C25H30ClFN4O3 — CID 118550168

IUPACN-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide
SMILESCc1c(CN2CCN(C(=O)[C@@H]3CCCOC3)[C@@H](C)C2)cc(Cl)cc1NC(=O)c1cncc(F)c1
InChIInChI=1S/C25H30ClFN4O3/c1-16-13-30(5-6-31(16)25(33)18-4-3-7-34-15-18)14-20-8-21(26)10-23(17(20)2)29-24(32)19-9-22(27)12-28-11-19/h8-12,16,18H,3-7,13-15H2,1-2H3,(H,29,32)/t16-,18+/m0/s1
InChIKeyFJDVPWUDRDOLJU-FUHWJXTLSA-N
MW488.99 g/mol
LogP3.89
Rot. Bonds5

About N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide

N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide (PubChem CID 118550168) has the molecular formula C25H30ClFN4O3 and a molecular weight of 488.99 g/mol. Its IUPAC name is N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide
PubChem CID118550168
Molecular FormulaC25H30ClFN4O3
Molecular Weight488.99 g/mol
Exact Mass488.20
IUPAC NameN-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide
SMILESCc1c(CN2CCN(C(=O)[C@@H]3CCCOC3)[C@@H](C)C2)cc(Cl)cc1NC(=O)c1cncc(F)c1
InChIInChI=1S/C25H30ClFN4O3/c1-16-13-30(5-6-31(16)25(33)18-4-3-7-34-15-18)14-20-8-21(26)10-23(17(20)2)29-24(32)19-9-22(27)12-28-11-19/h8-12,16,18H,3-7,13-15H2,1-2H3,(H,29,32)/t16-,18+/m0/s1
InChIKeyFJDVPWUDRDOLJU-FUHWJXTLSA-N
XLogP3.89
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide?
The IUPAC name of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide (CID 118550168) is N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide is Cc1c(CN2CCN(C(=O)[C@@H]3CCCOC3)[C@@H](C)C2)cc(Cl)cc1NC(=O)c1cncc(F)c1.
What is the InChIKey of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide?
The InChIKey is FJDVPWUDRDOLJU-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H30ClFN4O3/c1-16-13-30(5-6-31(16)25(33)18-4-3-7-34-15-18)14-20-8-21(26)10-23(17(20)2)29-24(32)19-9-22(27)12-28-11-19/h8-12,16,18H,3-7,13-15H2,1-2H3,(H,29,32)/t16-,18+/m0/s1.
What are the key properties of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide?
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide has a molecular weight of 488.99 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 118550168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).