3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

C25H33ClF3N7O3 — CID 58830172

IUPAC3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2c(F)cc(F)c(F)c2O)CC1
InChIInChI=1S/C25H33ClF3N7O3/c1-2-14-12-35(24-22(26)32-20(23(30)33-24)25(39)31-5-10-37)8-9-36(14)15-3-6-34(7-4-15)13-16-17(27)11-18(28)19(29)21(16)38/h11,14-15,37-38H,2-10,12-13H2,1H3,(H2,30,33)(H,31,39)/t14-/m0/s1
InChIKeyAVHFXLSQEFNRDV-AWEZNQCLSA-N
MW572.03 g/mol
LogP2.12
Rot. Bonds8

About 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 58830172) has the molecular formula C25H33ClF3N7O3 and a molecular weight of 572.03 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
PubChem CID58830172
Molecular FormulaC25H33ClF3N7O3
Molecular Weight572.03 g/mol
Exact Mass571.23
IUPAC Name3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2c(F)cc(F)c(F)c2O)CC1
InChIInChI=1S/C25H33ClF3N7O3/c1-2-14-12-35(24-22(26)32-20(23(30)33-24)25(39)31-5-10-37)8-9-36(14)15-3-6-34(7-4-15)13-16-17(27)11-18(28)19(29)21(16)38/h11,14-15,37-38H,2-10,12-13H2,1H3,(H2,30,33)(H,31,39)/t14-/m0/s1
InChIKeyAVHFXLSQEFNRDV-AWEZNQCLSA-N
XLogP2.12
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.03
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 58830172) is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2c(F)cc(F)c(F)c2O)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The InChIKey is AVHFXLSQEFNRDV-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H33ClF3N7O3/c1-2-14-12-35(24-22(26)32-20(23(30)33-24)25(39)31-5-10-37)8-9-36(14)15-3-6-34(7-4-15)13-16-17(27)11-18(28)19(29)21(16)38/h11,14-15,37-38H,2-10,12-13H2,1H3,(H2,30,33)(H,31,39)/t14-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 572.03 g/mol, XLogP of 2.12, 8 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)-3-ethyl-4-[1-[(3,4,6-trifluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 58830172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).