3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide

C24H31ClF3N7O2 — CID 57392573

IUPAC3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C24H31ClF3N7O2/c1-2-16-14-34(23-20(25)31-19(22(30)36)21(29)32-23)11-12-35(16)17-7-9-33(10-8-17)13-15-3-5-18(6-4-15)37-24(26,27)28/h3-6,16-17H,2,7-14H2,1H3,(H2,29,32)(H2,30,36)/t16-/m0/s1
InChIKeyFSQRZWCNEBMUAW-INIZCTEOSA-N
MW542.01 g/mol
LogP3.27
Rot. Bonds7

About 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 57392573) has the molecular formula C24H31ClF3N7O2 and a molecular weight of 542.01 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide
PubChem CID57392573
Molecular FormulaC24H31ClF3N7O2
Molecular Weight542.01 g/mol
Exact Mass541.22
IUPAC Name3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C24H31ClF3N7O2/c1-2-16-14-34(23-20(25)31-19(22(30)36)21(29)32-23)11-12-35(16)17-7-9-33(10-8-17)13-15-3-5-18(6-4-15)37-24(26,27)28/h3-6,16-17H,2,7-14H2,1H3,(H2,29,32)(H2,30,36)/t16-/m0/s1
InChIKeyFSQRZWCNEBMUAW-INIZCTEOSA-N
XLogP3.27
TPSA113.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.01
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide (CID 57392573) is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide?
The InChIKey is FSQRZWCNEBMUAW-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31ClF3N7O2/c1-2-16-14-34(23-20(25)31-19(22(30)36)21(29)32-23)11-12-35(16)17-7-9-33(10-8-17)13-15-3-5-18(6-4-15)37-24(26,27)28/h3-6,16-17H,2,7-14H2,1H3,(H2,29,32)(H2,30,36)/t16-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 542.01 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 57392573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).