3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

C22H26Cl3FN8O2 — CID 58767430

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(Cl)nc2Cl)CC1
InChIInChI=1S/C22H26Cl3FN8O2/c1-2-11-10-33(21-18(25)29-15(20(28)35)19(27)31-21)7-8-34(11)12-3-5-32(6-4-12)22(36)13-9-14(26)17(24)30-16(13)23/h9,11-12H,2-8,10H2,1H3,(H2,27,31)(H2,28,35)/t11-/m0/s1
InChIKeyMKRDPYKYDHACKC-NSHDSACASA-N
MW559.86 g/mol
LogP2.86
Rot. Bonds5

About 3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 58767430) has the molecular formula C22H26Cl3FN8O2 and a molecular weight of 559.86 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
PubChem CID58767430
Molecular FormulaC22H26Cl3FN8O2
Molecular Weight559.86 g/mol
Exact Mass558.12
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(Cl)nc2Cl)CC1
InChIInChI=1S/C22H26Cl3FN8O2/c1-2-11-10-33(21-18(25)29-15(20(28)35)19(27)31-21)7-8-34(11)12-3-5-32(6-4-12)22(36)13-9-14(26)17(24)30-16(13)23/h9,11-12H,2-8,10H2,1H3,(H2,27,31)(H2,28,35)/t11-/m0/s1
InChIKeyMKRDPYKYDHACKC-NSHDSACASA-N
XLogP2.86
TPSA134.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.86
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (CID 58767430) is 3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(Cl)nc2Cl)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The InChIKey is MKRDPYKYDHACKC-NSHDSACASA-N. The full InChI is InChI=1S/C22H26Cl3FN8O2/c1-2-11-10-33(21-18(25)29-15(20(28)35)19(27)31-21)7-8-34(11)12-3-5-32(6-4-12)22(36)13-9-14(26)17(24)30-16(13)23/h9,11-12H,2-8,10H2,1H3,(H2,27,31)(H2,28,35)/t11-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 559.86 g/mol, XLogP of 2.86, 5 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)-4-[1-(2,6-dichloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58767430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).