3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide

C25H36ClF2N9O3S — CID 11995772

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H36ClF2N9O3S/c1-2-17-15-36(24-22(26)33-21(23(29)34-24)25(38)31-7-8-32-41(30,39)40)11-12-37(17)18-5-9-35(10-6-18)14-16-3-4-19(27)20(28)13-16/h3-4,13,17-18,32H,2,5-12,14-15H2,1H3,(H2,29,34)(H,31,38)(H2,30,39,40)/t17-/m0/s1
InChIKeyWROSYTKKBKLVOK-KRWDZBQOSA-N
MW616.14 g/mol
LogP1.08
Rot. Bonds10

About 3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide (PubChem CID 11995772) has the molecular formula C25H36ClF2N9O3S and a molecular weight of 616.14 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide
PubChem CID11995772
Molecular FormulaC25H36ClF2N9O3S
Molecular Weight616.14 g/mol
Exact Mass615.23
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H36ClF2N9O3S/c1-2-17-15-36(24-22(26)33-21(23(29)34-24)25(38)31-7-8-32-41(30,39)40)11-12-37(17)18-5-9-35(10-6-18)14-16-3-4-19(27)20(28)13-16/h3-4,13,17-18,32H,2,5-12,14-15H2,1H3,(H2,29,34)(H,31,38)(H2,30,39,40)/t17-/m0/s1
InChIKeyWROSYTKKBKLVOK-KRWDZBQOSA-N
XLogP1.08
TPSA162.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.14
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide (CID 11995772) is 3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide?
The InChIKey is WROSYTKKBKLVOK-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H36ClF2N9O3S/c1-2-17-15-36(24-22(26)33-21(23(29)34-24)25(38)31-7-8-32-41(30,39)40)11-12-37(17)18-5-9-35(10-6-18)14-16-3-4-19(27)20(28)13-16/h3-4,13,17-18,32H,2,5-12,14-15H2,1H3,(H2,29,34)(H,31,38)(H2,30,39,40)/t17-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide has a molecular weight of 616.14 g/mol, XLogP of 1.08, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11995772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).