5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide

C23H30ClFN6O — CID 58830229

IUPAC5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESC[C@@H]1CN(C2CCN(Cc3ccc(Cl)cc3F)CC2)[C@@H](C)CN1c1cnc(C(N)=O)cn1
InChIInChI=1S/C23H30ClFN6O/c1-15-13-31(22-11-27-21(10-28-22)23(26)32)16(2)12-30(15)19-5-7-29(8-6-19)14-17-3-4-18(24)9-20(17)25/h3-4,9-11,15-16,19H,5-8,12-14H2,1-2H3,(H2,26,32)/t15-,16+/m0/s1
InChIKeyOVMFRJTUJBTAPI-JKSUJKDBSA-N
MW460.99 g/mol
LogP2.93
Rot. Bonds5

About 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide

5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 58830229) has the molecular formula C23H30ClFN6O and a molecular weight of 460.99 g/mol. Its IUPAC name is 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide
PubChem CID58830229
Molecular FormulaC23H30ClFN6O
Molecular Weight460.99 g/mol
Exact Mass460.22
IUPAC Name5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESC[C@@H]1CN(C2CCN(Cc3ccc(Cl)cc3F)CC2)[C@@H](C)CN1c1cnc(C(N)=O)cn1
InChIInChI=1S/C23H30ClFN6O/c1-15-13-31(22-11-27-21(10-28-22)23(26)32)16(2)12-30(15)19-5-7-29(8-6-19)14-17-3-4-18(24)9-20(17)25/h3-4,9-11,15-16,19H,5-8,12-14H2,1-2H3,(H2,26,32)/t15-,16+/m0/s1
InChIKeyOVMFRJTUJBTAPI-JKSUJKDBSA-N
XLogP2.93
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide (CID 58830229) is 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide is C[C@@H]1CN(C2CCN(Cc3ccc(Cl)cc3F)CC2)[C@@H](C)CN1c1cnc(C(N)=O)cn1.
What is the InChIKey of 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide?
The InChIKey is OVMFRJTUJBTAPI-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H30ClFN6O/c1-15-13-31(22-11-27-21(10-28-22)23(26)32)16(2)12-30(15)19-5-7-29(8-6-19)14-17-3-4-18(24)9-20(17)25/h3-4,9-11,15-16,19H,5-8,12-14H2,1-2H3,(H2,26,32)/t15-,16+/m0/s1.
What are the key properties of 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide?
5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 460.99 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58830229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).