methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate

C30H34Cl2F2N8O3 — CID 58767341

IUPACmethyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2nc(NCc3ccc(F)c(F)c3)c(C(=O)OC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C30H34Cl2F2N8O3/c1-3-18-16-41(12-13-42(18)19-8-10-40(11-9-19)29(43)20-5-7-23(31)37-26(20)35)28-25(32)38-24(30(44)45-2)27(39-28)36-15-17-4-6-21(33)22(34)14-17/h4-7,14,18-19H,3,8-13,15-16H2,1-2H3,(H2,35,37)(H,36,39)/t18-/m0/s1
InChIKeyDOHSBRNMTJUJJP-SFHVURJKSA-N
MW663.56 g/mol
LogP4.64
Rot. Bonds8

About methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate

methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate (PubChem CID 58767341) has the molecular formula C30H34Cl2F2N8O3 and a molecular weight of 663.56 g/mol. Its IUPAC name is methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate
PubChem CID58767341
Molecular FormulaC30H34Cl2F2N8O3
Molecular Weight663.56 g/mol
Exact Mass662.21
IUPAC Namemethyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2nc(NCc3ccc(F)c(F)c3)c(C(=O)OC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C30H34Cl2F2N8O3/c1-3-18-16-41(12-13-42(18)19-8-10-40(11-9-19)29(43)20-5-7-23(31)37-26(20)35)28-25(32)38-24(30(44)45-2)27(39-28)36-15-17-4-6-21(33)22(34)14-17/h4-7,14,18-19H,3,8-13,15-16H2,1-2H3,(H2,35,37)(H,36,39)/t18-/m0/s1
InChIKeyDOHSBRNMTJUJJP-SFHVURJKSA-N
XLogP4.64
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate (CID 58767341) is methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate is CC[C@H]1CN(c2nc(NCc3ccc(F)c(F)c3)c(C(=O)OC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate?
The InChIKey is DOHSBRNMTJUJJP-SFHVURJKSA-N. The full InChI is InChI=1S/C30H34Cl2F2N8O3/c1-3-18-16-41(12-13-42(18)19-8-10-40(11-9-19)29(43)20-5-7-23(31)37-26(20)35)28-25(32)38-24(30(44)45-2)27(39-28)36-15-17-4-6-21(33)22(34)14-17/h4-7,14,18-19H,3,8-13,15-16H2,1-2H3,(H2,35,37)(H,36,39)/t18-/m0/s1.
What are the key properties of methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate?
methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate has a molecular weight of 663.56 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-[(3,4-difluorophenyl)methylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 58767341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).