3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide

C50H66Cl2F3N17O4 — CID 158854890

IUPAC3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC3CC3)nc2Cl)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.CC[C@H]1CN(c2ncc(C(N)=O)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(C)nc2N)CC1
InChIInChI=1S/C26H35Cl2N9O2.C24H31F3N8O2/c1-3-16-13-36(24-21(28)33-20(23(30)34-24)25(38)31-15-4-5-15)14(2)12-37(16)17-8-10-35(11-9-17)26(39)18-6-7-19(27)32-22(18)29;1-3-15-13-34(22-19(24(25,26)27)32-18(12-30-22)21(29)36)10-11-35(15)16-6-8-33(9-7-16)23(37)17-5-4-14(2)31-20(17)28/h6-7,14-17H,3-5,8-13H2,1-2H3,(H2,29,32)(H2,30,34)(H,31,38);4-5,12,15-16H,3,6-11,13H2,1-2H3,(H2,28,31)(H2,29,36)/t14-,16+;15-/m10/s1
InChIKeyIZXPLPLQCNMLPN-IQWBEBQVSA-N
MW1097.09 g/mol
LogP4.91
Rot. Bonds11

About 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide

3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 158854890) has the molecular formula C50H66Cl2F3N17O4 and a molecular weight of 1097.09 g/mol. Its IUPAC name is 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
PubChem CID158854890
Molecular FormulaC50H66Cl2F3N17O4
Molecular Weight1097.09 g/mol
Exact Mass1095.48
IUPAC Name3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC3CC3)nc2Cl)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.CC[C@H]1CN(c2ncc(C(N)=O)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(C)nc2N)CC1
InChIInChI=1S/C26H35Cl2N9O2.C24H31F3N8O2/c1-3-16-13-36(24-21(28)33-20(23(30)34-24)25(38)31-15-4-5-15)14(2)12-37(16)17-8-10-35(11-9-17)26(39)18-6-7-19(27)32-22(18)29;1-3-15-13-34(22-19(24(25,26)27)32-18(12-30-22)21(29)36)10-11-35(15)16-6-8-33(9-7-16)23(37)17-5-4-14(2)31-20(17)28/h6-7,14-17H,3-5,8-13H2,1-2H3,(H2,29,32)(H2,30,34)(H,31,38);4-5,12,15-16H,3,6-11,13H2,1-2H3,(H2,28,31)(H2,29,36)/t14-,16+;15-/m10/s1
InChIKeyIZXPLPLQCNMLPN-IQWBEBQVSA-N
XLogP4.91
TPSA281.17 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.09
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (CID 158854890) is 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NC3CC3)nc2Cl)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.CC[C@H]1CN(c2ncc(C(N)=O)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(C)nc2N)CC1.
What is the InChIKey of 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The InChIKey is IZXPLPLQCNMLPN-IQWBEBQVSA-N. The full InChI is InChI=1S/C26H35Cl2N9O2.C24H31F3N8O2/c1-3-16-13-36(24-21(28)33-20(23(30)34-24)25(38)31-15-4-5-15)14(2)12-37(16)17-8-10-35(11-9-17)26(39)18-6-7-19(27)32-22(18)29;1-3-15-13-34(22-19(24(25,26)27)32-18(12-30-22)21(29)36)10-11-35(15)16-6-8-33(9-7-16)23(37)17-5-4-14(2)31-20(17)28/h6-7,14-17H,3-5,8-13H2,1-2H3,(H2,29,32)(H2,30,34)(H,31,38);4-5,12,15-16H,3,6-11,13H2,1-2H3,(H2,28,31)(H2,29,36)/t14-,16+;15-/m10/s1.
What are the key properties of 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 1097.09 g/mol, XLogP of 4.91, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide;5-[(3S)-4-[1-(2-amino-6-methylpyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 158854890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).