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

C26H36ClF2N7O3 — CID 11996341

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN([C@@H](CO)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C26H36ClF2N7O3/c1-2-17-14-35(25-23(27)32-22(24(30)33-25)26(39)31-7-12-37)10-11-36(17)18-5-8-34(9-6-18)21(15-38)16-3-4-19(28)20(29)13-16/h3-4,13,17-18,21,37-38H,2,5-12,14-15H2,1H3,(H2,30,33)(H,31,39)/t17-,21-/m0/s1
InChIKeyGPAZWUGDCWCLJT-UWJYYQICSA-N
MW568.07 g/mol
LogP1.81
Rot. Bonds9

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

3-amino-6-chloro-5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 11996341) has the molecular formula C26H36ClF2N7O3 and a molecular weight of 568.07 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
PubChem CID11996341
Molecular FormulaC26H36ClF2N7O3
Molecular Weight568.07 g/mol
Exact Mass567.25
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN([C@@H](CO)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C26H36ClF2N7O3/c1-2-17-14-35(25-23(27)32-22(24(30)33-25)26(39)31-7-12-37)10-11-36(17)18-5-8-34(9-6-18)21(15-38)16-3-4-19(28)20(29)13-16/h3-4,13,17-18,21,37-38H,2,5-12,14-15H2,1H3,(H2,30,33)(H,31,39)/t17-,21-/m0/s1
InChIKeyGPAZWUGDCWCLJT-UWJYYQICSA-N
XLogP1.81
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.07
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-amino-6-chloro-5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 11996341) is 3-amino-6-chloro-5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN([C@@H](CO)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The InChIKey is GPAZWUGDCWCLJT-UWJYYQICSA-N. The full InChI is InChI=1S/C26H36ClF2N7O3/c1-2-17-14-35(25-23(27)32-22(24(30)33-25)26(39)31-7-12-37)10-11-36(17)18-5-8-34(9-6-18)21(15-38)16-3-4-19(28)20(29)13-16/h3-4,13,17-18,21,37-38H,2,5-12,14-15H2,1H3,(H2,30,33)(H,31,39)/t17-,21-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 568.07 g/mol, XLogP of 1.81, 9 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-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 11996341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).