3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide

C25H33ClFN7O2 — CID 88978299

IUPAC3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C25H33ClFN7O2/c1-4-17-14-33(23-21(26)30-20(22(28)31-23)24(35)29-3)11-12-34(17)18-7-9-32(10-8-18)25(36)16-6-5-15(2)19(27)13-16/h5-6,13,17-18H,4,7-12,14H2,1-3H3,(H2,28,31)(H,29,35)/t17-/m0/s1
InChIKeyDENRJFBOOFBYAL-KRWDZBQOSA-N
MW518.04 g/mol
LogP2.72
Rot. Bonds5

About 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide (PubChem CID 88978299) has the molecular formula C25H33ClFN7O2 and a molecular weight of 518.04 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide
PubChem CID88978299
Molecular FormulaC25H33ClFN7O2
Molecular Weight518.04 g/mol
Exact Mass517.24
IUPAC Name3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C25H33ClFN7O2/c1-4-17-14-33(23-21(26)30-20(22(28)31-23)24(35)29-3)11-12-34(17)18-7-9-32(10-8-18)25(36)16-6-5-15(2)19(27)13-16/h5-6,13,17-18H,4,7-12,14H2,1-3H3,(H2,28,31)(H,29,35)/t17-/m0/s1
InChIKeyDENRJFBOOFBYAL-KRWDZBQOSA-N
XLogP2.72
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.04
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide (CID 88978299) is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(C)c(F)c2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide?
The InChIKey is DENRJFBOOFBYAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H33ClFN7O2/c1-4-17-14-33(23-21(26)30-20(22(28)31-23)24(35)29-3)11-12-34(17)18-7-9-32(10-8-18)25(36)16-6-5-15(2)19(27)13-16/h5-6,13,17-18H,4,7-12,14H2,1-3H3,(H2,28,31)(H,29,35)/t17-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide has a molecular weight of 518.04 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 88978299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).