N-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C27H29ClF4N6O3S — CID 67441528

IUPACN-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ncccc2Cl)CC1C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C27H29ClF4N6O3S/c1-16-15-37(25-20(28)5-4-10-33-25)11-12-38(16)24-19(7-9-23(35-24)27(30,31)32)14-34-26(39)17(2)18-6-8-22(21(29)13-18)36-42(3,40)41/h4-10,13,16-17,36H,11-12,14-15H2,1-3H3,(H,34,39)
InChIKeyGNJFRVOGJVVKPG-UHFFFAOYSA-N
MW629.08 g/mol
LogP4.79
Rot. Bonds8

About N-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 67441528) has the molecular formula C27H29ClF4N6O3S and a molecular weight of 629.08 g/mol. Its IUPAC name is N-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID67441528
Molecular FormulaC27H29ClF4N6O3S
Molecular Weight629.08 g/mol
Exact Mass628.16
IUPAC NameN-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ncccc2Cl)CC1C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C27H29ClF4N6O3S/c1-16-15-37(25-20(28)5-4-10-33-25)11-12-38(16)24-19(7-9-23(35-24)27(30,31)32)14-34-26(39)17(2)18-6-8-22(21(29)13-18)36-42(3,40)41/h4-10,13,16-17,36H,11-12,14-15H2,1-3H3,(H,34,39)
InChIKeyGNJFRVOGJVVKPG-UHFFFAOYSA-N
XLogP4.79
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.08
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 67441528) is N-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ncccc2Cl)CC1C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is GNJFRVOGJVVKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF4N6O3S/c1-16-15-37(25-20(28)5-4-10-33-25)11-12-38(16)24-19(7-9-23(35-24)27(30,31)32)14-34-26(39)17(2)18-6-8-22(21(29)13-18)36-42(3,40)41/h4-10,13,16-17,36H,11-12,14-15H2,1-3H3,(H,34,39).
What are the key properties of N-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 629.08 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 67441528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).