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

C25H32Cl2FN9O2 — CID 58767282

IUPAC3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC3CC3)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(N)nc2Cl)CC1
InChIInChI=1S/C25H32Cl2FN9O2/c1-2-14-12-36(23-20(27)32-18(22(30)34-23)24(38)31-13-3-4-13)9-10-37(14)15-5-7-35(8-6-15)25(39)16-11-17(28)21(29)33-19(16)26/h11,13-15H,2-10,12H2,1H3,(H2,29,33)(H2,30,34)(H,31,38)/t14-/m0/s1
InChIKeyCHUKZGDKPBJOFX-AWEZNQCLSA-N
MW580.50 g/mol
LogP2.58
Rot. Bonds6

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

3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide (PubChem CID 58767282) has the molecular formula C25H32Cl2FN9O2 and a molecular weight of 580.50 g/mol. Its IUPAC name is 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide
PubChem CID58767282
Molecular FormulaC25H32Cl2FN9O2
Molecular Weight580.50 g/mol
Exact Mass579.20
IUPAC Name3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC3CC3)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(N)nc2Cl)CC1
InChIInChI=1S/C25H32Cl2FN9O2/c1-2-14-12-36(23-20(27)32-18(22(30)34-23)24(38)31-13-3-4-13)9-10-37(14)15-5-7-35(8-6-15)25(39)16-11-17(28)21(29)33-19(16)26/h11,13-15H,2-10,12H2,1H3,(H2,29,33)(H2,30,34)(H,31,38)/t14-/m0/s1
InChIKeyCHUKZGDKPBJOFX-AWEZNQCLSA-N
XLogP2.58
TPSA146.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.50
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide (CID 58767282) is 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NC3CC3)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(N)nc2Cl)CC1.
What is the InChIKey of 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide?
The InChIKey is CHUKZGDKPBJOFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H32Cl2FN9O2/c1-2-14-12-36(23-20(27)32-18(22(30)34-23)24(38)31-13-3-4-13)9-10-37(14)15-5-7-35(8-6-15)25(39)16-11-17(28)21(29)33-19(16)26/h11,13-15H,2-10,12H2,1H3,(H2,29,33)(H2,30,34)(H,31,38)/t14-/m0/s1.
What are the key properties of 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide?
3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide has a molecular weight of 580.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide is sourced from PubChem (CID 58767282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).