N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide

C18H20F3N7O2S — CID 139343553

IUPACN-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC1
InChIInChI=1S/C18H20F3N7O2S/c1-31(29,30)26-12-3-2-7-27(8-5-12)15-4-6-22-17(25-15)13-9-24-16-10-23-14(11-28(13)16)18(19,20)21/h4,6,9-12,26H,2-3,5,7-8H2,1H3
InChIKeyXPVPQSLJTMQTMB-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.11
Rot. Bonds4

About N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide

N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide (PubChem CID 139343553) has the molecular formula C18H20F3N7O2S and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide
PubChem CID139343553
Molecular FormulaC18H20F3N7O2S
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC NameN-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC1
InChIInChI=1S/C18H20F3N7O2S/c1-31(29,30)26-12-3-2-7-27(8-5-12)15-4-6-22-17(25-15)13-9-24-16-10-23-14(11-28(13)16)18(19,20)21/h4,6,9-12,26H,2-3,5,7-8H2,1H3
InChIKeyXPVPQSLJTMQTMB-UHFFFAOYSA-N
XLogP2.11
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide (CID 139343553) is N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide is CS(=O)(=O)NC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC1.
What is the InChIKey of N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide?
The InChIKey is XPVPQSLJTMQTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O2S/c1-31(29,30)26-12-3-2-7-27(8-5-12)15-4-6-22-17(25-15)13-9-24-16-10-23-14(11-28(13)16)18(19,20)21/h4,6,9-12,26H,2-3,5,7-8H2,1H3.
What are the key properties of N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide?
N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide has a molecular weight of 455.47 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide is sourced from PubChem (CID 139343553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).