5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide

C26H32ClF3N8O2 — CID 57394300

IUPAC5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C26H32ClF3N8O2/c1-2-16-14-37(23-21(26(28,29)30)34-19(13-32-23)24(39)33-15-3-4-15)11-12-38(16)17-7-9-36(10-8-17)25(40)18-5-6-20(27)35-22(18)31/h5-6,13,15-17H,2-4,7-12,14H2,1H3,(H2,31,35)(H,33,39)/t16-/m0/s1
InChIKeyYMASBDCSTMYTAD-INIZCTEOSA-N
MW581.04 g/mol
LogP3.22
Rot. Bonds6

About 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide

5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 57394300) has the molecular formula C26H32ClF3N8O2 and a molecular weight of 581.04 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide
PubChem CID57394300
Molecular FormulaC26H32ClF3N8O2
Molecular Weight581.04 g/mol
Exact Mass580.23
IUPAC Name5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C26H32ClF3N8O2/c1-2-16-14-37(23-21(26(28,29)30)34-19(13-32-23)24(39)33-15-3-4-15)11-12-38(16)17-7-9-36(10-8-17)25(40)18-5-6-20(27)35-22(18)31/h5-6,13,15-17H,2-4,7-12,14H2,1H3,(H2,31,35)(H,33,39)/t16-/m0/s1
InChIKeyYMASBDCSTMYTAD-INIZCTEOSA-N
XLogP3.22
TPSA120.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.04
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide?
The IUPAC name of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide (CID 57394300) is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide?
The InChIKey is YMASBDCSTMYTAD-INIZCTEOSA-N. The full InChI is InChI=1S/C26H32ClF3N8O2/c1-2-16-14-37(23-21(26(28,29)30)34-19(13-32-23)24(39)33-15-3-4-15)11-12-38(16)17-7-9-36(10-8-17)25(40)18-5-6-20(27)35-22(18)31/h5-6,13,15-17H,2-4,7-12,14H2,1H3,(H2,31,35)(H,33,39)/t16-/m0/s1.
What are the key properties of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide?
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 581.04 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 57394300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).