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

C26H34ClFN6O — CID 58830404

IUPAC5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide
SMILESC[C@@H]1CN(C2CCN(Cc3ccc(Cl)cc3F)CC2)[C@@H](C)CN1c1cnc(C(=O)NC2CC2)cn1
InChIInChI=1S/C26H34ClFN6O/c1-17-15-34(25-13-29-24(12-30-25)26(35)31-21-5-6-21)18(2)14-33(17)22-7-9-32(10-8-22)16-19-3-4-20(27)11-23(19)28/h3-4,11-13,17-18,21-22H,5-10,14-16H2,1-2H3,(H,31,35)/t17-,18+/m0/s1
InChIKeyZOHVMRFGHKDGKW-ZWKOTPCHSA-N
MW501.05 g/mol
LogP3.72
Rot. Bonds6

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

5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide (PubChem CID 58830404) has the molecular formula C26H34ClFN6O and a molecular weight of 501.05 g/mol. Its IUPAC name is 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide
PubChem CID58830404
Molecular FormulaC26H34ClFN6O
Molecular Weight501.05 g/mol
Exact Mass500.25
IUPAC Name5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide
SMILESC[C@@H]1CN(C2CCN(Cc3ccc(Cl)cc3F)CC2)[C@@H](C)CN1c1cnc(C(=O)NC2CC2)cn1
InChIInChI=1S/C26H34ClFN6O/c1-17-15-34(25-13-29-24(12-30-25)26(35)31-21-5-6-21)18(2)14-33(17)22-7-9-32(10-8-22)16-19-3-4-20(27)11-23(19)28/h3-4,11-13,17-18,21-22H,5-10,14-16H2,1-2H3,(H,31,35)/t17-,18+/m0/s1
InChIKeyZOHVMRFGHKDGKW-ZWKOTPCHSA-N
XLogP3.72
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 53.72
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]-N-cyclopropylpyrazine-2-carboxamide?
The IUPAC name of 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide (CID 58830404) is 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrazine-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]-N-cyclopropylpyrazine-2-carboxamide?
The canonical SMILES for 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide is C[C@@H]1CN(C2CCN(Cc3ccc(Cl)cc3F)CC2)[C@@H](C)CN1c1cnc(C(=O)NC2CC2)cn1.
What is the InChIKey of 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide?
The InChIKey is ZOHVMRFGHKDGKW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H34ClFN6O/c1-17-15-34(25-13-29-24(12-30-25)26(35)31-21-5-6-21)18(2)14-33(17)22-7-9-32(10-8-22)16-19-3-4-20(27)11-23(19)28/h3-4,11-13,17-18,21-22H,5-10,14-16H2,1-2H3,(H,31,35)/t17-,18+/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]-N-cyclopropylpyrazine-2-carboxamide?
5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide has a molecular weight of 501.05 g/mol, XLogP of 3.72, 6 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]-N-cyclopropylpyrazine-2-carboxamide is sourced from PubChem (CID 58830404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).